5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide

C38H38FN11O3 — CID 148870150

IUPAC5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cnc(-c3cc(C)nn3CC)c(F)c21
InChIInChI=1S/C38H38FN11O3/c1-6-49-29(15-21(4)45-49)32-31(39)34-26(19-42-32)25-17-23(35(40)51)10-11-28(25)47(34)12-8-9-13-48-33-20(3)14-24(36(41)52)18-27(33)43-38(48)44-37(53)30-16-22(5)46-50(30)7-2/h8-11,14-19H,6-7,12-13H2,1-5H3,(H2,40,51)(H2,41,52)(H,43,44,53)/b9-8+
InChIKeyPAZXTMHAXCAWKP-CMDGGOBGSA-N
MW715.79 g/mol
LogP5.41
Rot. Bonds11

About 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide

5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide (PubChem CID 148870150) has the molecular formula C38H38FN11O3 and a molecular weight of 715.79 g/mol. Its IUPAC name is 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide.

Molecular Properties

Compound Name5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide
PubChem CID148870150
Molecular FormulaC38H38FN11O3
Molecular Weight715.79 g/mol
Exact Mass715.31
IUPAC Name5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide
SMILESCCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cnc(-c3cc(C)nn3CC)c(F)c21
InChIInChI=1S/C38H38FN11O3/c1-6-49-29(15-21(4)45-49)32-31(39)34-26(19-42-32)25-17-23(35(40)51)10-11-28(25)47(34)12-8-9-13-48-33-20(3)14-24(36(41)52)18-27(33)43-38(48)44-37(53)30-16-22(5)46-50(30)7-2/h8-11,14-19H,6-7,12-13H2,1-5H3,(H2,40,51)(H2,41,52)(H,43,44,53)/b9-8+
InChIKeyPAZXTMHAXCAWKP-CMDGGOBGSA-N
XLogP5.41
TPSA186.56 Ų
H-Bond Donors3
H-Bond Acceptors11
Rotatable Bonds11
Heavy Atoms53
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500715.79
LogP ≤ 55.41
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 1011

Computed Properties (RDKit)

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

Analyze 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide?
The IUPAC name of 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide (CID 148870150) is 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide.
What is the SMILES notation for 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide?
The canonical SMILES for 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide is CCn1nc(C)cc1C(=O)Nc1nc2cc(C(N)=O)cc(C)c2n1C/C=C/Cn1c2ccc(C(N)=O)cc2c2cnc(-c3cc(C)nn3CC)c(F)c21.
What is the InChIKey of 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide?
The InChIKey is PAZXTMHAXCAWKP-CMDGGOBGSA-N. The full InChI is InChI=1S/C38H38FN11O3/c1-6-49-29(15-21(4)45-49)32-31(39)34-26(19-42-32)25-17-23(35(40)51)10-11-28(25)47(34)12-8-9-13-48-33-20(3)14-24(36(41)52)18-27(33)43-38(48)44-37(53)30-16-22(5)46-50(30)7-2/h8-11,14-19H,6-7,12-13H2,1-5H3,(H2,40,51)(H2,41,52)(H,43,44,53)/b9-8+.
What are the key properties of 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide?
5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide has a molecular weight of 715.79 g/mol, XLogP of 5.41, 11 rotatable bonds, 3 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[(E)-4-[5-carbamoyl-2-[(2-ethyl-5-methylpyrazole-3-carbonyl)amino]-7-methylbenzimidazol-1-yl]but-2-enyl]-3-(2-ethyl-5-methylpyrazol-3-yl)-4-fluoropyrido[4,3-b]indole-8-carboxamide is sourced from PubChem (CID 148870150), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).