bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

C109H126N16O7 — CID 158254229

IUPACbis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESCC.CC(C)(C)OC(=O)n1ccc2cccc(C=O)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.c1ccc(CCN(CCc2ccccn2)Cc2cccc3cc[nH]c23)nc1.c1ccc(CCNCCc2ccccn2)nc1
InChIInChI=1S/2C28H32N4O2.C23H24N4.C14H17N3.C14H15NO3.C2H6/c2*1-28(2,3)34-27(33)32-20-13-22-9-8-10-23(26(22)32)21-31(18-14-24-11-4-6-16-29-24)19-15-25-12-5-7-17-30-25;1-3-13-24-21(8-1)11-16-27(17-12-22-9-2-4-14-25-22)18-20-7-5-6-19-10-15-26-23(19)20;1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14;1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15;1-2/h2*4-13,16-17,20H,14-15,18-19,21H2,1-3H3;1-10,13-15,26H,11-12,16-18H2;1-6,9-10,15H,7-8,11-12H2;4-9H,1-3H3;1-2H3
InChIKeyGHBSMKNRRKSHOU-UHFFFAOYSA-N
MW1772.31 g/mol
LogP21.36
Rot. Bonds31

About bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine

bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (PubChem CID 158254229) has the molecular formula C109H126N16O7 and a molecular weight of 1772.31 g/mol. Its IUPAC name is bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.

Molecular Properties

Compound Namebis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
PubChem CID158254229
Molecular FormulaC109H126N16O7
Molecular Weight1772.31 g/mol
Exact Mass1771.00
IUPAC Namebis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine
SMILESCC.CC(C)(C)OC(=O)n1ccc2cccc(C=O)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.c1ccc(CCN(CCc2ccccn2)Cc2cccc3cc[nH]c23)nc1.c1ccc(CCNCCc2ccccn2)nc1
InChIInChI=1S/2C28H32N4O2.C23H24N4.C14H17N3.C14H15NO3.C2H6/c2*1-28(2,3)34-27(33)32-20-13-22-9-8-10-23(26(22)32)21-31(18-14-24-11-4-6-16-29-24)19-15-25-12-5-7-17-30-25;1-3-13-24-21(8-1)11-16-27(17-12-22-9-2-4-14-25-22)18-20-7-5-6-19-10-15-26-23(19)20;1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14;1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15;1-2/h2*4-13,16-17,20H,14-15,18-19,21H2,1-3H3;1-10,13-15,26H,11-12,16-18H2;1-6,9-10,15H,7-8,11-12H2;4-9H,1-3H3;1-2H3
InChIKeyGHBSMKNRRKSHOU-UHFFFAOYSA-N
XLogP21.36
TPSA251.42 Ų
H-Bond Donors2
H-Bond Acceptors22
Rotatable Bonds31
Heavy Atoms132
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 5001772.31
LogP ≤ 521.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1022

Computed Properties (RDKit)

Structural Alerts{'alert_name': '>_2_ester_groups', 'substructure': 'N/A'}, {'alert_name': 'aldehyde', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

Analyze bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine with MolForge

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Related Compounds

[3,5-bis(trifluoromethyl)phenyl]-[4-(1H-indol-3-yl)piperidin-1-yl]methanone;ethyl 4-(1H-indol-3-yl)piperidine-1-carboxylate;2-hydroxy-1-[4-(1H-indol-3-yl)piperidin-1-yl]ethanone;1-[4-(1H-indol-3-yl)piperidin-1-yl]butan-1-one
CID 158551386
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[4-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 44444710
4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]-N-[[3-[[[4-[10,15,20-tris(1-methylpyridin-1-ium-4-yl)-21,23-dihydroporphyrin-5-yl]benzoyl]amino]methyl]phenyl]methyl]benzamide
CID 44444712
N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,22,23,24-tetrahydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide
CID 54134460
(2S)-2-(methylamino)-N-[(2S)-3-methyl-1-[(2S)-2-[5-[3-[4-[1-[5-[(2S)-1-[(2S)-3-methyl-2-[[(2S)-2-(methylamino)propanoyl]amino]butanoyl]pyrrolidin-2-yl]-3-pyridinyl]indole-3-carbonyl]piperazine-1-carbonyl]indol-1-yl]-3-pyridinyl]pyrrolidin-1-yl]-1-oxobutan-2-yl]propanamide
CID 57405690
tert-butyl 3-[(E)-2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
CID 60118173
4-O-[3-[(3-carbamoylindol-1-yl)methyl]-1-azabicyclo[2.2.2]octan-3-yl] 1-O-[3-[(1H-indole-3-carbonylamino)methyl]-1-azabicyclo[2.2.2]octan-3-yl] (E)-but-2-enedioate;hydrate
CID 67894687
Tert-butyl 3-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
CID 72652990
N-methyl-N-[2-[10,15,20-tris[2-[methyl(pyridine-3-carbonyl)amino]phenyl]-21,23-dihydroporphyrin-5-yl]phenyl]pyridine-3-carboxamide
CID 87479546
Tert-butyl 5-[2-[4-(4-oxo-1,5,6,7-tetrahydropyrrolo[3,2-c]pyridin-2-yl)-2-pyridinyl]ethenyl]indole-1-carboxylate
CID 91377501
tert-butyl 3-formylindole-1-carboxylate;1H-indole-3-carbaldehyde
CID 117824045
N-[(2S)-1-[(1S,4S)-5-(5-cyclohexylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-3-methyl-1-oxobutan-2-yl]-1H-indole-2-carboxamide;N-[(2S)-1-[(1S,4S)-5-(5-cyclohexylpyridine-2-carbonyl)-2,5-diazabicyclo[2.2.1]heptan-2-yl]-1-oxo-3-phenylpropan-2-yl]-1H-indole-2-carboxamide
CID 134247249

Frequently Asked Questions

What is the IUPAC name of bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The IUPAC name of bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine (CID 158254229) is bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine.
What is the SMILES notation for bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The canonical SMILES for bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is CC.CC(C)(C)OC(=O)n1ccc2cccc(C=O)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.CC(C)(C)OC(=O)n1ccc2cccc(CN(CCc3ccccn3)CCc3ccccn3)c21.c1ccc(CCN(CCc2ccccn2)Cc2cccc3cc[nH]c23)nc1.c1ccc(CCNCCc2ccccn2)nc1.
What is the InChIKey of bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
The InChIKey is GHBSMKNRRKSHOU-UHFFFAOYSA-N. The full InChI is InChI=1S/2C28H32N4O2.C23H24N4.C14H17N3.C14H15NO3.C2H6/c2*1-28(2,3)34-27(33)32-20-13-22-9-8-10-23(26(22)32)21-31(18-14-24-11-4-6-16-29-24)19-15-25-12-5-7-17-30-25;1-3-13-24-21(8-1)11-16-27(17-12-22-9-2-4-14-25-22)18-20-7-5-6-19-10-15-26-23(19)20;1-3-9-16-13(5-1)7-11-15-12-8-14-6-2-4-10-17-14;1-14(2,3)18-13(17)15-8-7-10-5-4-6-11(9-16)12(10)15;1-2/h2*4-13,16-17,20H,14-15,18-19,21H2,1-3H3;1-10,13-15,26H,11-12,16-18H2;1-6,9-10,15H,7-8,11-12H2;4-9H,1-3H3;1-2H3.
What are the key properties of bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine?
bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine has a molecular weight of 1772.31 g/mol, XLogP of 21.36, 31 rotatable bonds, 2 hydrogen bond donors, and 22 hydrogen bond acceptors.
Where does this data come from?
All data for bis(tert-butyl 7-[[bis(2-pyridin-2-ylethyl)amino]methyl]indole-1-carboxylate);tert-butyl 7-formylindole-1-carboxylate;ethane;N-(1H-indol-7-ylmethyl)-2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine;2-pyridin-2-yl-N-(2-pyridin-2-ylethyl)ethanamine is sourced from PubChem (CID 158254229), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).