10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

C31H25N5O3S — CID 123425332

IUPAC10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O
InChIInChI=1S/C31H25N5O3S/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/h2-10,12-13,15,19,30,34-35,39H,11,14H2,1H3,(H,32,33)
InChIKeySJXNQYCVRVMTAU-UHFFFAOYSA-N
MW547.64 g/mol
LogP5.41
Rot. Bonds5

About 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one

10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (PubChem CID 123425332) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.

Molecular Properties

Compound Name10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
PubChem CID123425332
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC Name10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
SMILESCc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O
InChIInChI=1S/C31H25N5O3S/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/h2-10,12-13,15,19,30,34-35,39H,11,14H2,1H3,(H,32,33)
InChIKeySJXNQYCVRVMTAU-UHFFFAOYSA-N
XLogP5.41
TPSA114.11 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.41
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'Michael_acceptor_1', 'substructure': 'N/A'}

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Related Compounds

8-fluoro-N-(2-fluoro-6-methylphenyl)-6-[[6-(5-fluoro-1H-pyrrolo[2,3-b]pyridin-3-yl)-2-pyridinyl]-hydroxymethyl]-4,5-dihydrothieno[3,2-d][1]benzazepine-2-carboxamide
CID 130307493
N-[3-[(E)-3-[(1S,12R)-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 89862002
N-[3-[(E)-3-[(1R,12S)-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 89862676
N-[[5-[5-[hydroxy-[7-(piperidin-3-ylcarbamoyl)-1H-imidazo[4,5-b]pyridin-2-yl]methyl]thiophen-3-yl]piperidin-3-yl]methyl]-2-[hydroxy(thiophen-2-yl)methyl]-1H-imidazo[4,5-b]pyridine-7-carboxamide
CID 123698516
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
N-[3-[(E)-3-[(8R,8aS)-1,8,8a-trimethyl-4-oxo-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
CID 126698423
N-[3-[(E)-3-[(1S,13S)-3,13-dimethyl-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 126698425
N-[3-[(E)-3-[(8aR)-1,8a-dimethyl-4-oxo-7,8-dihydrothieno[3,2-e]indol-6-yl]-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
CID 126698508
(2Z,5Z,7Z)-9-methylidene-N-[3-[(E)-3-[(1S,12R)-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]-1,4-dihydroazonine-2-carboxamide
CID 139419026
3-methyl-10-[(E)-3-[5-(methylamino)-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one
CID 139419028
N-[3-[(E)-3-(1-methyl-4-oxo-8,8a-dihydro-7H-thieno[3,2-e]indol-6-yl)-3-oxoprop-1-enyl]-1H-pyrrolo[2,3-b]pyridin-5-yl]-1H-indole-2-carboxamide
CID 139419174
1-[5-[[4-[8-amino-1-(1H-indol-2-yl)imidazo[1,5-a]pyrazin-3-yl]piperidin-1-yl]-hydroxymethyl]thiophen-2-yl]ethanone
CID 143541293

Frequently Asked Questions

What is the IUPAC name of 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The IUPAC name of 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one (CID 123425332) is 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one.
What is the SMILES notation for 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The canonical SMILES for 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is Cc1csc2c1C13CC1CN(C(=O)C=Cc1c[nH]c4ncc(NC(O)c5cc6ccccc6[nH]5)cc14)C3=CC2=O.
What is the InChIKey of 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
The InChIKey is SJXNQYCVRVMTAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H25N5O3S/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/h2-10,12-13,15,19,30,34-35,39H,11,14H2,1H3,(H,32,33).
What are the key properties of 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one?
10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one has a molecular weight of 547.64 g/mol, XLogP of 5.41, 5 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 10-[3-[5-[[hydroxy(1H-indol-2-yl)methyl]amino]-1H-pyrrolo[2,3-b]pyridin-3-yl]prop-2-enoyl]-3-methyl-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-trien-7-one is sourced from PubChem (CID 123425332), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).