[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane

C68H113FN10O3 — CID 166144193

IUPAC[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane
SMILESC=C(CCc1cc(F)cc(-c2ccc3c(c2)C(CC(C)(C)COC=O)C(c2cccnc2C(N)CC)N3CC)c1)C(C)(C)CCCNN.C=CNCCC1(CCN(C)C(C(=C)NC)C(C)C)CCN(C)C1.CCC.CN(C)C/C=C/C=O
InChIInChI=1S/C40H56FN5O2.C19H38N4.C6H11NO.C3H8/c1-8-35(42)37-32(12-10-18-44-37)38-34(24-39(4,5)25-48-26-47)33-23-29(15-16-36(33)46(38)9-2)30-20-28(21-31(41)22-30)14-13-27(3)40(6,7)17-11-19-45-43;1-8-21-12-9-19(10-13-22(6)15-19)11-14-23(7)18(16(2)3)17(4)20-5;1-7(2)5-3-4-6-8;1-3-2/h10,12,15-16,18,20-23,26,34-35,38,45H,3,8-9,11,13-14,17,19,24-25,42-43H2,1-2,4-7H3;8,16,18,20-21H,1,4,9-15H2,2-3,5-7H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;;4-3+;
InChIKeyTYZXFTFNZRWYOK-NKZKMTPJSA-N
MW1137.72 g/mol
LogP12.54
Rot. Bonds32

About [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane

[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane (PubChem CID 166144193) has the molecular formula C68H113FN10O3 and a molecular weight of 1137.72 g/mol. Its IUPAC name is [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane.

Molecular Properties

Compound Name[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane
PubChem CID166144193
Molecular FormulaC68H113FN10O3
Molecular Weight1137.72 g/mol
Exact Mass1136.90
IUPAC Name[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane
SMILESC=C(CCc1cc(F)cc(-c2ccc3c(c2)C(CC(C)(C)COC=O)C(c2cccnc2C(N)CC)N3CC)c1)C(C)(C)CCCNN.C=CNCCC1(CCN(C)C(C(=C)NC)C(C)C)CCN(C)C1.CCC.CN(C)C/C=C/C=O
InChIInChI=1S/C40H56FN5O2.C19H38N4.C6H11NO.C3H8/c1-8-35(42)37-32(12-10-18-44-37)38-34(24-39(4,5)25-48-26-47)33-23-29(15-16-36(33)46(38)9-2)30-20-28(21-31(41)22-30)14-13-27(3)40(6,7)17-11-19-45-43;1-8-21-12-9-19(10-13-22(6)15-19)11-14-23(7)18(16(2)3)17(4)20-5;1-7(2)5-3-4-6-8;1-3-2/h10,12,15-16,18,20-23,26,34-35,38,45H,3,8-9,11,13-14,17,19,24-25,42-43H2,1-2,4-7H3;8,16,18,20-21H,1,4,9-15H2,2-3,5-7H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;;4-3+;
InChIKeyTYZXFTFNZRWYOK-NKZKMTPJSA-N
XLogP12.54
TPSA157.35 Ų
H-Bond Donors5
H-Bond Acceptors13
Rotatable Bonds32
Heavy Atoms82
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001137.72
LogP ≤ 512.54
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 1013

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'hydrazine', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane with MolForge

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Related Compounds

[3-[2-(2-butan-2-yl-3-pyridinyl)-5-[3-[2-(diazinan-1-ylmethyl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 171517035
[3-[5-[2-(2-amino-3-hydrazinyl-3-oxopropyl)-1,1-dioxo-1,4-thiazinan-4-yl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 168983479
[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946825
[3-[5-[1-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]-3,6-dihydro-2H-pyridin-5-yl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-(2,2,2-trifluoroethyl)-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;2-(1,2,4-triazole-1-carbonyl)-2,6-diazaspiro[3.3]heptane-6-carbaldehyde
CID 176947155
2-[1-(3-chloro-1,2,4-triazole-4-carbonyl)-4-(2-oxoethyl)piperazin-2-yl]acetonitrile;[3-[5-[3-[2-[[2-cyclopentyl-2-(dimethylamino)acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-(1-methoxyethyl)-5-(4-methylpiperazin-1-yl)-3-pyridinyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946823
CID 166144085
CID 166144085
(E)-(2-cyano-2-oxoethylidene)-(2,3-dimethyldiazetidine-1-carbonyl)-methylazanium;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(methoxymethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;propane;prop-2-enal
CID 166144472
acetonitrile;ethane;[3-[1-ethyl-5-[3-(7-hydrazinyl-3-oxoheptyl)-5-hydroxyphenyl]-2-[2-(1-methoxypropyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166115653
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-(dimethylamino)-3-methylbutanoyl]amino]-3-oxopropyl]phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate;1-prop-2-enoyl-4-(trifluoromethyl)pyrrolidine-3-carbaldehyde
CID 171516432
formaldehyde;[(E)-5-[4-[2-[6-(2-formylhydrazinyl)hexyl]-1,3-oxazol-4-yl]-N-(2,2,2-trifluoroethyl)anilino]-5-[2-(1-methoxyethyl)-3-pyridinyl]-2,2,4-trimethylpent-4-enyl] formate;3-methyl-2-[2-[4-methyl-2-[2-(methylamino)ethyl]morpholin-2-yl]ethylamino]butanamide;prop-2-enal
CID 168983509
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[ethenyl(methyl)amino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-methylphenyl]-2-[2-(1-methoxyethyl)-3-pyridinyl]-1-methylindol-3-yl]-2,2-dimethylpropyl] formate;1-pent-1-en-3-yn-2-ylpyrrolidine
CID 169183386
[3-[5-[3-[3-(diazinan-1-yl)-2-[[2-[[3-[[ethyl(methyl)amino]methyl]-4-oxobutyl]-methylamino]-3-methylbutanoyl]amino]-3-oxopropyl]-5-(3,3-dimethylbut-1-en-2-yloxy)phenyl]-1-ethyl-2-[2-(1-methoxyethyl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 166116399

Frequently Asked Questions

What is the IUPAC name of [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane?
The IUPAC name of [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane (CID 166144193) is [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane.
What is the SMILES notation for [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane?
The canonical SMILES for [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane is C=C(CCc1cc(F)cc(-c2ccc3c(c2)C(CC(C)(C)COC=O)C(c2cccnc2C(N)CC)N3CC)c1)C(C)(C)CCCNN.C=CNCCC1(CCN(C)C(C(=C)NC)C(C)C)CCN(C)C1.CCC.CN(C)C/C=C/C=O.
What is the InChIKey of [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane?
The InChIKey is TYZXFTFNZRWYOK-NKZKMTPJSA-N. The full InChI is InChI=1S/C40H56FN5O2.C19H38N4.C6H11NO.C3H8/c1-8-35(42)37-32(12-10-18-44-37)38-34(24-39(4,5)25-48-26-47)33-23-29(15-16-36(33)46(38)9-2)30-20-28(21-31(41)22-30)14-13-27(3)40(6,7)17-11-19-45-43;1-8-21-12-9-19(10-13-22(6)15-19)11-14-23(7)18(16(2)3)17(4)20-5;1-7(2)5-3-4-6-8;1-3-2/h10,12,15-16,18,20-23,26,34-35,38,45H,3,8-9,11,13-14,17,19,24-25,42-43H2,1-2,4-7H3;8,16,18,20-21H,1,4,9-15H2,2-3,5-7H3;3-4,6H,5H2,1-2H3;3H2,1-2H3/b;;4-3+;.
What are the key properties of [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane?
[3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane has a molecular weight of 1137.72 g/mol, XLogP of 12.54, 32 rotatable bonds, 5 hydrogen bond donors, and 13 hydrogen bond acceptors.
Where does this data come from?
All data for [3-[2-[2-(1-aminopropyl)-3-pyridinyl]-1-ethyl-5-[3-fluoro-5-(7-hydrazinyl-4,4-dimethyl-3-methylideneheptyl)phenyl]-2,3-dihydroindol-3-yl]-2,2-dimethylpropyl] formate;(E)-4-(dimethylamino)but-2-enal;3-N-[2-[3-[2-(ethenylamino)ethyl]-1-methylpyrrolidin-3-yl]ethyl]-2-N,3-N,4-trimethylpent-1-ene-2,3-diamine;propane is sourced from PubChem (CID 166144193), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).