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

C32H25N5O3S — CID 126698425

IUPACN-[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
SMILESCc1csc2c1[C@@]13C(=CC2=O)N(C(=O)/C=C/c2c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc24)CC1[C@@H]3C
InChIInChI=1S/C32H25N5O3S/c1-16-15-41-29-25(38)11-26-32(28(16)29)17(2)22(32)14-37(26)27(39)8-7-19-12-33-30-21(19)10-20(13-34-30)35-31(40)24-9-18-5-3-4-6-23(18)36-24/h3-13,15,17,22,36H,14H2,1-2H3,(H,33,34)(H,35,40)/b8-7+/t17-,22?,32+/m0/s1
InChIKeyJHHUSTBXOTYVFE-LOXYFLDUSA-N
MW559.65 g/mol
LogP5.81
Rot. Bonds4

About 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

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 (PubChem CID 126698425) has the molecular formula C32H25N5O3S and a molecular weight of 559.65 g/mol. Its IUPAC name is 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.

Molecular Properties

Compound NameN-[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
PubChem CID126698425
Molecular FormulaC32H25N5O3S
Molecular Weight559.65 g/mol
Exact Mass559.17
IUPAC NameN-[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
SMILESCc1csc2c1[C@@]13C(=CC2=O)N(C(=O)/C=C/c2c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc24)CC1[C@@H]3C
InChIInChI=1S/C32H25N5O3S/c1-16-15-41-29-25(38)11-26-32(28(16)29)17(2)22(32)14-37(26)27(39)8-7-19-12-33-30-21(19)10-20(13-34-30)35-31(40)24-9-18-5-3-4-6-23(18)36-24/h3-13,15,17,22,36H,14H2,1-2H3,(H,33,34)(H,35,40)/b8-7+/t17-,22?,32+/m0/s1
InChIKeyJHHUSTBXOTYVFE-LOXYFLDUSA-N
XLogP5.81
TPSA110.95 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms41
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500559.65
LogP ≤ 55.81
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-[(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 with MolForge

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Frequently Asked Questions

What is the IUPAC name of 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?
The IUPAC name of 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) is 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.
What is the SMILES notation for 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?
The canonical SMILES for 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 is Cc1csc2c1[C@@]13C(=CC2=O)N(C(=O)/C=C/c2c[nH]c4ncc(NC(=O)c5cc6ccccc6[nH]5)cc24)CC1[C@@H]3C.
What is the InChIKey of 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?
The InChIKey is JHHUSTBXOTYVFE-LOXYFLDUSA-N. The full InChI is InChI=1S/C32H25N5O3S/c1-16-15-41-29-25(38)11-26-32(28(16)29)17(2)22(32)14-37(26)27(39)8-7-19-12-33-30-21(19)10-20(13-34-30)35-31(40)24-9-18-5-3-4-6-23(18)36-24/h3-13,15,17,22,36H,14H2,1-2H3,(H,33,34)(H,35,40)/b8-7+/t17-,22?,32+/m0/s1.
What are the key properties of 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?
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 has a molecular weight of 559.65 g/mol, XLogP of 5.81, 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-[(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 is sourced from PubChem (CID 126698425), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).