8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C29H24ClN5O3 — CID 69411499

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=O)C=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C29H24ClN5O3/c1-32-25(36)15-8-17-6-12-20(13-7-17)35-27-22(26(34-35)28(31)37)14-10-18-9-11-19(16-23(18)27)33-29(38)21-4-2-3-5-24(21)30/h2-9,11-13,15-16H,10,14H2,1H3,(H2,31,37)(H,32,36)(H,33,38)
InChIKeyZIBBFDTXDSHPEG-UHFFFAOYSA-N
MW526.00 g/mol
LogP4.40
Rot. Bonds6

About 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 69411499) has the molecular formula C29H24ClN5O3 and a molecular weight of 526.00 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID69411499
Molecular FormulaC29H24ClN5O3
Molecular Weight526.00 g/mol
Exact Mass525.16
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCNC(=O)C=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C29H24ClN5O3/c1-32-25(36)15-8-17-6-12-20(13-7-17)35-27-22(26(34-35)28(31)37)14-10-18-9-11-19(16-23(18)27)33-29(38)21-4-2-3-5-24(21)30/h2-9,11-13,15-16H,10,14H2,1H3,(H2,31,37)(H,32,36)(H,33,38)
InChIKeyZIBBFDTXDSHPEG-UHFFFAOYSA-N
XLogP4.40
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500526.00
LogP ≤ 54.40
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 69411499) is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CNC(=O)C=Cc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is ZIBBFDTXDSHPEG-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H24ClN5O3/c1-32-25(36)15-8-17-6-12-20(13-7-17)35-27-22(26(34-35)28(31)37)14-10-18-9-11-19(16-23(18)27)33-29(38)21-4-2-3-5-24(21)30/h2-9,11-13,15-16H,10,14H2,1H3,(H2,31,37)(H,32,36)(H,33,38).
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 526.00 g/mol, XLogP of 4.40, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(methylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 69411499), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).