8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide

C30H30ClN5O3 — CID 18438737

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCCOc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H30ClN5O3/c1-35(2)16-5-17-39-22-13-11-21(12-14-22)36-28-24(27(34-36)29(32)37)15-9-19-8-10-20(18-25(19)28)33-30(38)23-6-3-4-7-26(23)31/h3-4,6-8,10-14,18H,5,9,15-17H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeySBHNZPPAMHBCBS-UHFFFAOYSA-N
MW544.06 g/mol
LogP4.97
Rot. Bonds9

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

8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 18438737) has the molecular formula C30H30ClN5O3 and a molecular weight of 544.06 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID18438737
Molecular FormulaC30H30ClN5O3
Molecular Weight544.06 g/mol
Exact Mass543.20
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCN(C)CCCOc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H30ClN5O3/c1-35(2)16-5-17-39-22-13-11-21(12-14-22)36-28-24(27(34-36)29(32)37)15-9-19-8-10-20(18-25(19)28)33-30(38)23-6-3-4-7-26(23)31/h3-4,6-8,10-14,18H,5,9,15-17H2,1-2H3,(H2,32,37)(H,33,38)
InChIKeySBHNZPPAMHBCBS-UHFFFAOYSA-N
XLogP4.97
TPSA102.48 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds9
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500544.06
LogP ≤ 54.97
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 18438737) is 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CN(C)CCCOc1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1.
What is the InChIKey of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is SBHNZPPAMHBCBS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H30ClN5O3/c1-35(2)16-5-17-39-22-13-11-21(12-14-22)36-28-24(27(34-36)29(32)37)15-9-19-8-10-20(18-25(19)28)33-30(38)23-6-3-4-7-26(23)31/h3-4,6-8,10-14,18H,5,9,15-17H2,1-2H3,(H2,32,37)(H,33,38).
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 544.06 g/mol, XLogP of 4.97, 9 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 8-[(2-chlorobenzoyl)amino]-1-[4-[3-(dimethylamino)propoxy]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 18438737), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).