N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide

C31H23N5O3S — CID 123760756

IUPACN-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O
InChIInChI=1S/C31H23N5O3S/c1-16-15-40-28-24(37)10-25-31(27(16)28)11-19(31)14-36(25)26(38)7-6-18-12-32-29-21(18)9-20(13-33-29)34-30(39)23-8-17-4-2-3-5-22(17)35-23/h2-10,12-13,15,19,35H,11,14H2,1H3,(H,32,33)(H,34,39)
InChIKeyZTOQBFJTKSDMRF-UHFFFAOYSA-N
MW545.62 g/mol
LogP5.56
Rot. Bonds4

About N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide

N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide (PubChem CID 123760756) has the molecular formula C31H23N5O3S and a molecular weight of 545.62 g/mol. Its IUPAC name is N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
PubChem CID123760756
Molecular FormulaC31H23N5O3S
Molecular Weight545.62 g/mol
Exact Mass545.15
IUPAC NameN-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
SMILESCc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O
InChIInChI=1S/C31H23N5O3S/c1-16-15-40-28-24(37)10-25-31(27(16)28)11-19(31)14-36(25)26(38)7-6-18-12-32-29-21(18)9-20(13-33-29)34-30(39)23-8-17-4-2-3-5-22(17)35-23/h2-10,12-13,15,19,35H,11,14H2,1H3,(H,32,33)(H,34,39)
InChIKeyZTOQBFJTKSDMRF-UHFFFAOYSA-N
XLogP5.56
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500545.62
LogP ≤ 55.56
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

Analyze N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

N-[1-(6-prop-2-enoyl-6-azaspiro[3.4]octan-2-yl)benzimidazol-2-yl]-5-(1H-pyrrolo[2,3-b]pyridin-4-yl)thiophene-2-carboxamide
CID 134277806
4-[2-(4-fluorophenyl)-1H-pyrrolo[2,3-b]pyridin-5-yl]-N-(2-piperazin-1-ylethyl)thiophene-2-carboxamide
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N-piperidin-3-yl-2-thiophen-2-yl-1H-pyrrolo[2,3-b]pyridine-4-carboxamide
CID 49856642
N-[[(3S)-piperidin-3-yl]methyl]-2-(thiophene-2-carbonyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857208
N-[[(3R)-piperidin-3-yl]methyl]-2-(thiophene-2-carbonyl)-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 49857209
N-[5-[3-(7-thiophen-3-yl-1H-imidazo[4,5-b]pyridin-2-yl)-2,3,3a,4,5,6,7,7a-octahydro-1H-indazol-5-yl]-3-pyridinyl]benzamide
CID 145995948
[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-2-yl)methanone
CID 164627823
[(3R)-3-[(4-methyl-1,3-thiazol-2-yl)methyl]pyrrolidin-1-yl]-(1H-pyrrolo[2,3-b]pyridin-6-yl)methanone
CID 164642383
1H-indol-2-yl-[(3R)-3-(1H-pyrrolo[2,3-b]pyridin-3-yl)piperidin-1-yl]methanone
CID 177665407
[4-(3-fluoropyridin-2-yl)-3,6-dihydro-2H-pyridin-1-yl]-[6-thiophen-2-yl-4-(trifluoromethyl)-1H-pyrrolo[2,3-b]pyridin-2-yl]methanone
CID 59443920
6-fluoro-N-(1H-pyrrolo[2,3-b]pyridin-5-yl)-1-(1,3-thiazol-2-ylmethyl)indole-2-carboxamide
CID 66846016
N-[2-(Thien-2-yl)imidazo[1,2-a]pyrid-6-yl]-5-fluoro-1-[(3-fluorophenyl)methyl]-1H-indole-2-carboxamide
CID 66863365

Frequently Asked Questions

What is the IUPAC name of N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The IUPAC name of N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide (CID 123760756) is N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide is Cc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O.
What is the InChIKey of N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
The InChIKey is ZTOQBFJTKSDMRF-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H23N5O3S/c1-16-15-40-28-24(37)10-25-31(27(16)28)11-19(31)14-36(25)26(38)7-6-18-12-32-29-21(18)9-20(13-33-29)34-30(39)23-8-17-4-2-3-5-22(17)35-23/h2-10,12-13,15,19,35H,11,14H2,1H3,(H,32,33)(H,34,39).
What are the key properties of N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide?
N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide has a molecular weight of 545.62 g/mol, XLogP of 5.56, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-[3-(3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-10-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 123760756), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).