sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole

C67H101F3N11NaO — CID 166144837

IUPACsodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole
SMILESC#CCCC(C)(C)Cc1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[CH-]C)n(CC(F)(F)F)c2ccc(N3CCCCC3)cc12.C=C(NC(C)C(=O)N1CCCCN1)C(C1CCCC1)N1CCC(CN(C)CC)C1.C=CC1NC1C1CC1.[Na+]
InChIInChI=1S/C37H47F3N5.C23H43N5O.C7H11N.Na/c1-5-7-15-36(3,4)24-32-30-22-28(42-16-9-8-10-17-42)13-14-34(30)45(26-37(38,39)40)35(32)31-23-29(25-41-33(31)6-2)44-20-18-43(19-21-44)27-11-12-27;1-5-26(4)16-20-12-15-27(17-20)22(21-10-6-7-11-21)18(2)25-19(3)23(29)28-14-9-8-13-24-28;1-2-6-7(8-6)5-3-4-5;/h1,6,13-14,22-23,25,27H,7-12,15-21,24,26H2,2-4H3;19-22,24-25H,2,5-17H2,1,3-4H3;2,5-8H,1,3-4H2;/q-1;;;+1
InChIKeyTUBQRRKJRNNTIY-UHFFFAOYSA-N
MW1156.60 g/mol
LogP8.46
Rot. Bonds21

About sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole

sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole (PubChem CID 166144837) has the molecular formula C67H101F3N11NaO and a molecular weight of 1156.60 g/mol. Its IUPAC name is sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole.

Molecular Properties

Compound Namesodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole
PubChem CID166144837
Molecular FormulaC67H101F3N11NaO
Molecular Weight1156.60 g/mol
Exact Mass1155.80
IUPAC Namesodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole
SMILESC#CCCC(C)(C)Cc1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[CH-]C)n(CC(F)(F)F)c2ccc(N3CCCCC3)cc12.C=C(NC(C)C(=O)N1CCCCN1)C(C1CCCC1)N1CCC(CN(C)CC)C1.C=CC1NC1C1CC1.[Na+]
InChIInChI=1S/C37H47F3N5.C23H43N5O.C7H11N.Na/c1-5-7-15-36(3,4)24-32-30-22-28(42-16-9-8-10-17-42)13-14-34(30)45(26-37(38,39)40)35(32)31-23-29(25-41-33(31)6-2)44-20-18-43(19-21-44)27-11-12-27;1-5-26(4)16-20-12-15-27(17-20)22(21-10-6-7-11-21)18(2)25-19(3)23(29)28-14-9-8-13-24-28;1-2-6-7(8-6)5-3-4-5;/h1,6,13-14,22-23,25,27H,7-12,15-21,24,26H2,2-4H3;19-22,24-25H,2,5-17H2,1,3-4H3;2,5-8H,1,3-4H2;/q-1;;;+1
InChIKeyTUBQRRKJRNNTIY-UHFFFAOYSA-N
XLogP8.46
TPSA100.33 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds21
Heavy Atoms83
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001156.60
LogP ≤ 58.46
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Carbo_cation/anion', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}, {'alert_name': 'Three-membered_heterocycle', 'substructure': 'N/A'}, {'alert_name': 'triple_bond', 'substructure': 'N/A'}

Analyze sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole with MolForge

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Related Compounds

N-[[2-[2-cyclopentyl-3-[[1-(diazinan-1-yl)-1-oxopropan-2-yl]amino]-3-oxopropyl]-2-azaspiro[3.3]heptan-6-yl]amino]-N'-(propan-2-yliminomethyl)carbamimidoyl chloride;[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate;ethane;formaldehyde
CID 176946578
1-[5-(4-cyclopropylpiperazin-1-yl)-3-[3-(2,2-dimethylpropyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indol-2-yl]-2-pyridinyl]ethanamine;hydrazine;2-methylprop-1-ene;oct-1-ene
CID 166144823
sodium;3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-amine;2-[5-(3,4-diethylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethyl-5-(1-oct-7-enyl-3,6-dihydro-2H-pyridin-5-yl)indole;ethane;ethene;hydrazine
CID 166144550
acetylene;1-[3-[2-[2-(1-aminoethyl)-3-pyridinyl]-3-(2,2-dimethylpentyl)-1-ethylindol-5-yl]-5-(fluoromethyl)phenyl]-N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)but-3-en-2-amine
CID 166145428
N-[1-[4-[2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-ethyl-3-pyridinyl]-3-[2,2-dimethyl-4-(methylideneamino)butyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]-1,3-thiazol-2-yl]-3-(diazinan-1-yl)but-3-en-2-yl]-3-methyl-2-(2-methyl-2,6-diazaspiro[3.5]nonan-6-yl)butanamide
CID 166144247
[3-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-5-morpholin-4-yl-1-(2,2,2-trifluoroethyl)indol-3-yl]-2,2-dimethylpropyl] formate
CID 176677300
N-[3-cyclopentyl-3-[3-(ethylaminomethyl)pyrrolidin-1-yl]prop-1-en-2-yl]-3-(diazinan-1-yl)-1-[4-[3-(2,2-dimethylhex-5-enyl)-1-ethyl-2-(2-propan-2-yl-3-pyridinyl)indol-5-yl]-1,3-thiazol-2-yl]but-3-en-2-amine
CID 166144424
1-[3-[1-[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(1,3,4,6,7,8,9,9a-octahydropyrido[1,2-a]pyrazin-2-yl)-2-[(1S)-1-methoxyethyl]-3-pyridinyl]-1-ethylindol-5-yl]piperidin-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]propanoyl]diazinane-3-carboxylic acid
CID 174216706
[3-(3-acetyloxy-2,2-dimethylpropyl)-2-[5-(4-cyclopropylpiperazin-1-yl)-2-propan-2-yl-3-pyridinyl]-1-(2,2,2-trifluoroethyl)indol-5-yl]boronic acid
CID 178176917
2-amino-3-[4-[2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethyl-3-(3-methoxy-2,2-dimethylpropyl)indol-5-yl]-1,3-thiazol-2-yl]-1-(diazinan-1-yl)propan-1-one
CID 177219758
[3-[5-[2-[2-[[2-[2-(4-cyanotriazole-1-carbonyl)-2,6-diazaspiro[3.3]heptan-6-yl]-2-cyclopentylacetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-1,3-thiazol-4-yl]-2-[5-(4-cyclopropylpiperazin-1-yl)-2-(1-methoxyethyl)-3-pyridinyl]-1-ethylindol-3-yl]-2,2-dimethylpropyl] formate
CID 176946949
[3-[5-[3-[(2S)-2-[[(2S)-2-cyclopentyl-2-[[2-[[(2R,3R)-3-cyclopropylaziridine-2-carbonyl]-methylamino]acetyl]-methylamino]acetyl]amino]-3-(diazinan-1-yl)-3-oxopropyl]-5-hydroxyphenyl]-1-ethyl-2-[2-[(1S)-1-methoxyethyl]-5-(4-methylpiperazin-1-yl)-3-pyridinyl]indol-3-yl]-2,2-dimethylpropyl] formate
CID 170139559

Frequently Asked Questions

What is the IUPAC name of sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole?
The IUPAC name of sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole (CID 166144837) is sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole.
What is the SMILES notation for sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole?
The canonical SMILES for sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole is C#CCCC(C)(C)Cc1c(-c2cc(N3CCN(C4CC4)CC3)cnc2[CH-]C)n(CC(F)(F)F)c2ccc(N3CCCCC3)cc12.C=C(NC(C)C(=O)N1CCCCN1)C(C1CCCC1)N1CCC(CN(C)CC)C1.C=CC1NC1C1CC1.[Na+].
What is the InChIKey of sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole?
The InChIKey is TUBQRRKJRNNTIY-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H47F3N5.C23H43N5O.C7H11N.Na/c1-5-7-15-36(3,4)24-32-30-22-28(42-16-9-8-10-17-42)13-14-34(30)45(26-37(38,39)40)35(32)31-23-29(25-41-33(31)6-2)44-20-18-43(19-21-44)27-11-12-27;1-5-26(4)16-20-12-15-27(17-20)22(21-10-6-7-11-21)18(2)25-19(3)23(29)28-14-9-8-13-24-28;1-2-6-7(8-6)5-3-4-5;/h1,6,13-14,22-23,25,27H,7-12,15-21,24,26H2,2-4H3;19-22,24-25H,2,5-17H2,1,3-4H3;2,5-8H,1,3-4H2;/q-1;;;+1.
What are the key properties of sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole?
sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole has a molecular weight of 1156.60 g/mol, XLogP of 8.46, 21 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for sodium;2-[[3-cyclopentyl-3-[3-[[ethyl(methyl)amino]methyl]pyrrolidin-1-yl]prop-1-en-2-yl]amino]-1-(diazinan-1-yl)propan-1-one;2-cyclopropyl-3-ethenylaziridine;2-[5-(4-cyclopropylpiperazin-1-yl)-2-ethyl-3-pyridinyl]-3-(2,2-dimethylhex-5-ynyl)-5-piperidin-1-yl-1-(2,2,2-trifluoroethyl)indole is sourced from PubChem (CID 166144837), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).