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

C30H23N5O3S — CID 139419174

IUPACN-[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
SMILESCc1csc2c1C1CCN(C(=O)/C=C/c3c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc34)C1=CC2=O
InChIInChI=1S/C30H23N5O3S/c1-16-15-39-28-25(36)12-24-20(27(16)28)8-9-35(24)26(37)7-6-18-13-31-29-21(18)11-19(14-32-29)33-30(38)23-10-17-4-2-3-5-22(17)34-23/h2-7,10-15,20,34H,8-9H2,1H3,(H,31,32)(H,33,38)/b7-6+
InChIKeySMGORVKZJZVBQC-VOTSOKGWSA-N
MW533.61 g/mol
LogP5.78
Rot. Bonds4

About 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

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 (PubChem CID 139419174) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID139419174
Molecular FormulaC30H23N5O3S
Molecular Weight533.61 g/mol
Exact Mass533.15
IUPAC NameN-[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
SMILESCc1csc2c1C1CCN(C(=O)/C=C/c3c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc34)C1=CC2=O
InChIInChI=1S/C30H23N5O3S/c1-16-15-39-28-25(36)12-24-20(27(16)28)8-9-35(24)26(37)7-6-18-13-31-29-21(18)11-19(14-32-29)33-30(38)23-10-17-4-2-3-5-22(17)34-23/h2-7,10-15,20,34H,8-9H2,1H3,(H,31,32)(H,33,38)/b7-6+
InChIKeySMGORVKZJZVBQC-VOTSOKGWSA-N
XLogP5.78
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500533.61
LogP ≤ 55.78
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-(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2c1C1CCN(C(=O)/C=C/c3c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc34)C1=CC2=O.
What is the InChIKey of 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?
The InChIKey is SMGORVKZJZVBQC-VOTSOKGWSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-16-15-39-28-25(36)12-24-20(27(16)28)8-9-35(24)26(37)7-6-18-13-31-29-21(18)11-19(14-32-29)33-30(38)23-10-17-4-2-3-5-22(17)34-23/h2-7,10-15,20,34H,8-9H2,1H3,(H,31,32)(H,33,38)/b7-6+.
What are the key properties of 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?
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 has a molecular weight of 533.61 g/mol, XLogP of 5.78, 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-(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 is sourced from PubChem (CID 139419174), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).