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

C31H25N5O3S — CID 126698508

IUPACN-[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
SMILESCc1csc2c1[C@@]1(C)CCN(C(=O)/C=C/c3c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc34)C1=CC2=O
InChIInChI=1S/C31H25N5O3S/c1-17-16-40-28-24(37)13-25-31(2,27(17)28)9-10-36(25)26(38)8-7-19-14-32-29-21(19)12-20(15-33-29)34-30(39)23-11-18-5-3-4-6-22(18)35-23/h3-8,11-16,35H,9-10H2,1-2H3,(H,32,33)(H,34,39)/b8-7+/t31-/m0/s1
InChIKeyPADWDEBBHPUKSJ-DEVUPGCCSA-N
MW547.64 g/mol
LogP5.95
Rot. Bonds4

About 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

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 (PubChem CID 126698508) has the molecular formula C31H25N5O3S and a molecular weight of 547.64 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126698508
Molecular FormulaC31H25N5O3S
Molecular Weight547.64 g/mol
Exact Mass547.17
IUPAC NameN-[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
SMILESCc1csc2c1[C@@]1(C)CCN(C(=O)/C=C/c3c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc34)C1=CC2=O
InChIInChI=1S/C31H25N5O3S/c1-17-16-40-28-24(37)13-25-31(2,27(17)28)9-10-36(25)26(38)8-7-19-14-32-29-21(19)12-20(15-33-29)34-30(39)23-11-18-5-3-4-6-22(18)35-23/h3-8,11-16,35H,9-10H2,1-2H3,(H,32,33)(H,34,39)/b8-7+/t31-/m0/s1
InChIKeyPADWDEBBHPUKSJ-DEVUPGCCSA-N
XLogP5.95
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500547.64
LogP ≤ 55.95
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2c1[C@@]1(C)CCN(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-[(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?
The InChIKey is PADWDEBBHPUKSJ-DEVUPGCCSA-N. The full InChI is InChI=1S/C31H25N5O3S/c1-17-16-40-28-24(37)13-25-31(2,27(17)28)9-10-36(25)26(38)8-7-19-14-32-29-21(19)12-20(15-33-29)34-30(39)23-11-18-5-3-4-6-22(18)35-23/h3-8,11-16,35H,9-10H2,1-2H3,(H,32,33)(H,34,39)/b8-7+/t31-/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 547.64 g/mol, XLogP of 5.95, 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-[(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 is sourced from PubChem (CID 126698508), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).