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

C30H27ClN4O3 — CID 22291506

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)(O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H27ClN4O3/c1-30(2,38)16-15-18-7-12-21(13-8-18)35-27-23(26(34-35)28(32)36)14-10-19-9-11-20(17-24(19)27)33-29(37)22-5-3-4-6-25(22)31/h3-9,11-13,15-17,38H,10,14H2,1-2H3,(H2,32,36)(H,33,37)/b16-15+
InChIKeySDBCFQFUUIYPJF-FOCLMDBBSA-N
MW527.02 g/mol
LogP5.43
Rot. Bonds6

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

8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291506) has the molecular formula C30H27ClN4O3 and a molecular weight of 527.02 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291506
Molecular FormulaC30H27ClN4O3
Molecular Weight527.02 g/mol
Exact Mass526.18
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCC(C)(O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H27ClN4O3/c1-30(2,38)16-15-18-7-12-21(13-8-18)35-27-23(26(34-35)28(32)36)14-10-19-9-11-20(17-24(19)27)33-29(37)22-5-3-4-6-25(22)31/h3-9,11-13,15-17,38H,10,14H2,1-2H3,(H2,32,36)(H,33,37)/b16-15+
InChIKeySDBCFQFUUIYPJF-FOCLMDBBSA-N
XLogP5.43
TPSA110.24 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500527.02
LogP ≤ 55.43
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291506) is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CC(C)(O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is SDBCFQFUUIYPJF-FOCLMDBBSA-N. The full InChI is InChI=1S/C30H27ClN4O3/c1-30(2,38)16-15-18-7-12-21(13-8-18)35-27-23(26(34-35)28(32)36)14-10-19-9-11-20(17-24(19)27)33-29(37)22-5-3-4-6-25(22)31/h3-9,11-13,15-17,38H,10,14H2,1-2H3,(H2,32,36)(H,33,37)/b16-15+.
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 527.02 g/mol, XLogP of 5.43, 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-[(E)-3-hydroxy-3-methylbut-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291506), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).