N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

C87H82N16O7 — CID 159337469

IUPACN-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C=O)cccc21.O=Cc1cccc2[nH]ccc12.c1cncc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/2C26H25N5O2.C14H16N2O2.C12H9N3.C9H7NO/c2*1-2-3-11-28-26(33)31-12-9-19-20(7-4-8-23(19)31)24(32)22-16-30-25-21(22)13-18(15-29-25)17-6-5-10-27-14-17;1-2-3-8-15-14(18)16-9-7-12-11(10-17)5-4-6-13(12)16;1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;11-6-7-2-1-3-9-8(7)4-5-10-9/h2*4-10,12-16,24,32H,2-3,11H2,1H3,(H,28,33)(H,29,30);4-7,9-10H,2-3,8H2,1H3,(H,15,18);1-8H,(H,14,15);1-6,10H
InChIKeyLFSMQTLOKKICFK-UHFFFAOYSA-N
MW1463.72 g/mol
LogP17.46
Rot. Bonds18

About N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine

N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (PubChem CID 159337469) has the molecular formula C87H82N16O7 and a molecular weight of 1463.72 g/mol. Its IUPAC name is N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.

Molecular Properties

Compound NameN-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
PubChem CID159337469
Molecular FormulaC87H82N16O7
Molecular Weight1463.72 g/mol
Exact Mass1462.66
IUPAC NameN-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
SMILESCCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C=O)cccc21.O=Cc1cccc2[nH]ccc12.c1cncc(-c2cnc3[nH]ccc3c2)c1
InChIInChI=1S/2C26H25N5O2.C14H16N2O2.C12H9N3.C9H7NO/c2*1-2-3-11-28-26(33)31-12-9-19-20(7-4-8-23(19)31)24(32)22-16-30-25-21(22)13-18(15-29-25)17-6-5-10-27-14-17;1-2-3-8-15-14(18)16-9-7-12-11(10-17)5-4-6-13(12)16;1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;11-6-7-2-1-3-9-8(7)4-5-10-9/h2*4-10,12-16,24,32H,2-3,11H2,1H3,(H,28,33)(H,29,30);4-7,9-10H,2-3,8H2,1H3,(H,15,18);1-8H,(H,14,15);1-6,10H
InChIKeyLFSMQTLOKKICFK-UHFFFAOYSA-N
XLogP17.46
TPSA317.19 Ų
H-Bond Donors9
H-Bond Acceptors16
Rotatable Bonds18
Heavy Atoms110
Complexity—

Lipinski Rule of Five

4 violations

RuleValue
MW ≤ 5001463.72
LogP ≤ 517.46
H-Bond Donors ≤ 59
H-Bond Acceptors ≤ 1016

Computed Properties (RDKit)

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

Analyze N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine with MolForge

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Related Compounds

2-[5-[4-ethyl-3-(1H-inden-5-yl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-2-hydroxy-N,N-dimethylacetamide;2-hydroxy-2-[5-[3-(1H-indol-5-yl)-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-3-pyridinyl]-N,N-dimethylacetamide
CID 160966160
methyl 8-[1-[1-[7-methoxycarbonyl-3-(pyridin-3-ylmethyl)-5H-pyrido[4,3-b]indol-1-yl]piperidin-4-yl]pyrrolidin-3-yl]-2-[(3-methylphenyl)methyl]-4-(3-piperidin-1-ylpropylamino)-9H-pyrimido[4,5-b]indole-7-carboxylate
CID 156790479
Acetic acid;3-[18-(2-carboxyethyl)-8,13-diethyl-3,7,12,17-tetramethyl-22,23-dihydroporphyrin-2-yl]propanoic acid;bis(2-(4-carboxy-2-pyridinyl)pyridine-4-carboxylic acid);ethane;tetrakis(formonitrile);hydroperoxyethane;methane;2-methylpyridine;2,11,20,29,37,38,39,40-octazanonacyclo[28.6.1.13,10.112,19.121,28.04,9.013,18.022,27.031,36]tetraconta-1,3,5,7,9,11,13,15,17,19(39),20,22,24,26,28,30(37),31,33,35-nonadecaene;pyridine;tris(2-pyridin-2-ylpyridine);ruthenium;ZINC
CID 157062088
3,3-dimethyl-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-7-[(5-piperazin-1-yl-2-pyridinyl)amino]-2H-isoindol-1-one;7-[[5-(4-hydroxy-1-methylpiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one;7-[[5-(1-methyl-2-oxopiperidin-4-yl)-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydroisoindol-1-one
CID 157191120
(3-amino-2,6-difluorophenyl)-[5-pyridin-3-yl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanone;3-(dibenzylamino)-2,6-difluorobenzaldehyde;[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanone;N,N-dibenzyl-2,4-difluoroaniline;2,4-difluoroaniline;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157258504
1-[1-[butyl(pentyl)amino]ethyl]indole-4-carboxylic acid;N-butyl-N-pentyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)indole-1-carboxamide;1H-indole-4-carboxylic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157580975
3-[(5-benzoyl-7H-cyclopenta[d]pyrimidin-4-yl)methyl]-N-(3-piperidin-1-ylpropyl)benzamide;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-3-imidazol-1-ylpropan-2-one;1-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]-4-pyridin-3-ylbutan-2-one;tert-butyl 2-[4-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]acetate;tert-butyl 3-[3-[(5-benzoyl-7H-pyrrolo[2,3-d]pyrimidin-4-yl)amino]phenyl]propanoate;[4-[3-(hydroxymethyl)anilino]-7H-pyrrolo[2,3-d]pyrimidin-5-yl]-phenylmethanone
CID 157590823
4-[5-cyclopentyl-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-7-yl]cyclohexan-1-ol;(2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(2S)-pentan-2-yl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone;(2,6-dimethyl-4-pyridinyl)-[3-[7-(4-hydroxycyclohexyl)-2-[[(1S)-1-phenylethyl]amino]pyrrolo[2,3-d]pyrimidin-5-yl]pyrrolidin-1-yl]methanone
CID 157656751
1-[butyl(pentyl)carbamoyl]indole-4-carboxylic acid;N-butyl-N-pentyl-4-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine-3-carbonyl)indole-1-carboxamide;1H-indole-4-carboxylic acid;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157692812
7-[[5-(4-Hydroxypiperidin-1-yl)-2-pyridinyl]amino]-4-(7-methylimidazo[1,2-a]pyridin-3-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;4-imidazo[1,2-a]pyrazin-3-yl-7-[(5-morpholin-4-yl-2-pyridinyl)amino]-2,3-dihydroisoindol-1-one;4-(7-methylimidazo[1,2-a]pyridin-3-yl)-7-[[5-(oxolan-3-yl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 157769237
3-(dibenzylamino)-2,6-difluorobenzaldehyde;[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanol;[3-(dibenzylamino)-2,6-difluorophenyl]-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methanone;[3-(dibenzylamino)-2,6-difluorophenyl]-[5-pyridin-3-yl-1-tri(propan-2-yl)silylpyrrolo[2,3-b]pyridin-3-yl]methanone;N,N-dibenzyl-2,4-difluoroaniline;2,4-difluoroaniline;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine
CID 157792375
7-[[6-[(dimethylamino)methyl]-5-[(2S)-2-(2-hydroxypropan-2-yl)morpholin-4-yl]-2-pyridinyl]amino]-4-(1-methylpyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;7-[[6-[(dimethylamino)methyl]-5-[(3R)-oxolan-3-yl]-2-pyridinyl]amino]-4-(1H-pyrrolo[2,3-b]pyridin-4-yl)-2,3-dihydropyrrolo[3,4-c]pyridin-1-one;4-(7-fluoroimidazo[1,2-a]pyridin-3-yl)-7-[[6-(hydroxymethyl)-5-(oxolan-3-yl)-2-pyridinyl]amino]-2,3-dihydroisoindol-1-one
CID 157992241

Frequently Asked Questions

What is the IUPAC name of N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The IUPAC name of N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine (CID 159337469) is N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine.
What is the SMILES notation for N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The canonical SMILES for N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is CCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C(O)c3c[nH]c4ncc(-c5cccnc5)cc34)cccc21.CCCCNC(=O)n1ccc2c(C=O)cccc21.O=Cc1cccc2[nH]ccc12.c1cncc(-c2cnc3[nH]ccc3c2)c1.
What is the InChIKey of N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
The InChIKey is LFSMQTLOKKICFK-UHFFFAOYSA-N. The full InChI is InChI=1S/2C26H25N5O2.C14H16N2O2.C12H9N3.C9H7NO/c2*1-2-3-11-28-26(33)31-12-9-19-20(7-4-8-23(19)31)24(32)22-16-30-25-21(22)13-18(15-29-25)17-6-5-10-27-14-17;1-2-3-8-15-14(18)16-9-7-12-11(10-17)5-4-6-13(12)16;1-2-10(7-13-4-1)11-6-9-3-5-14-12(9)15-8-11;11-6-7-2-1-3-9-8(7)4-5-10-9/h2*4-10,12-16,24,32H,2-3,11H2,1H3,(H,28,33)(H,29,30);4-7,9-10H,2-3,8H2,1H3,(H,15,18);1-8H,(H,14,15);1-6,10H.
What are the key properties of N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine?
N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine has a molecular weight of 1463.72 g/mol, XLogP of 17.46, 18 rotatable bonds, 9 hydrogen bond donors, and 16 hydrogen bond acceptors.
Where does this data come from?
All data for N-butyl-4-formylindole-1-carboxamide;bis(N-butyl-4-[hydroxy-(5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridin-3-yl)methyl]indole-1-carboxamide);1H-indole-4-carbaldehyde;5-pyridin-3-yl-1H-pyrrolo[2,3-b]pyridine is sourced from PubChem (CID 159337469), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).