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

C32H27N5O3S — CID 126698423

IUPACN-[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
SMILESCc1csc2c1[C@@]1(C)C(=CC2=O)N(C(=O)/C=C/c2c[nH]c3ncc(NC(=O)c4cc5ccccc5[nH]4)cc23)C[C@@H]1C
InChIInChI=1S/C32H27N5O3S/c1-17-16-41-29-25(38)12-26-32(3,28(17)29)18(2)15-37(26)27(39)9-8-20-13-33-30-22(20)11-21(14-34-30)35-31(40)24-10-19-6-4-5-7-23(19)36-24/h4-14,16,18,36H,15H2,1-3H3,(H,33,34)(H,35,40)/b9-8+/t18-,32+/m0/s1
InChIKeyVPOBRXYLTWLHDW-YSQLNJPDSA-N
MW561.67 g/mol
LogP6.20
Rot. Bonds4

About 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

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 (PubChem CID 126698423) has the molecular formula C32H27N5O3S and a molecular weight of 561.67 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126698423
Molecular FormulaC32H27N5O3S
Molecular Weight561.67 g/mol
Exact Mass561.18
IUPAC NameN-[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
SMILESCc1csc2c1[C@@]1(C)C(=CC2=O)N(C(=O)/C=C/c2c[nH]c3ncc(NC(=O)c4cc5ccccc5[nH]4)cc23)C[C@@H]1C
InChIInChI=1S/C32H27N5O3S/c1-17-16-41-29-25(38)12-26-32(3,28(17)29)18(2)15-37(26)27(39)9-8-20-13-33-30-22(20)11-21(14-34-30)35-31(40)24-10-19-6-4-5-7-23(19)36-24/h4-14,16,18,36H,15H2,1-3H3,(H,33,34)(H,35,40)/b9-8+/t18-,32+/m0/s1
InChIKeyVPOBRXYLTWLHDW-YSQLNJPDSA-N
XLogP6.20
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500561.67
LogP ≤ 56.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze 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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2c1[C@@]1(C)C(=CC2=O)N(C(=O)/C=C/c2c[nH]c3ncc(NC(=O)c4cc5ccccc5[nH]4)cc23)C[C@@H]1C.
What is the InChIKey of 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?
The InChIKey is VPOBRXYLTWLHDW-YSQLNJPDSA-N. The full InChI is InChI=1S/C32H27N5O3S/c1-17-16-41-29-25(38)12-26-32(3,28(17)29)18(2)15-37(26)27(39)9-8-20-13-33-30-22(20)11-21(14-34-30)35-31(40)24-10-19-6-4-5-7-23(19)36-24/h4-14,16,18,36H,15H2,1-3H3,(H,33,34)(H,35,40)/b9-8+/t18-,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 561.67 g/mol, XLogP of 6.20, 4 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 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 is sourced from PubChem (CID 126698423), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).