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

C30H26ClN5O3 — CID 22291843

IUPAC8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCNC(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H26ClN5O3/c1-2-33-26(37)16-9-18-7-13-21(14-8-18)36-28-23(27(35-36)29(32)38)15-11-19-10-12-20(17-24(19)28)34-30(39)22-5-3-4-6-25(22)31/h3-10,12-14,16-17H,2,11,15H2,1H3,(H2,32,38)(H,33,37)(H,34,39)/b16-9+
InChIKeyONWNRLFGSFILOK-CXUHLZMHSA-N
MW540.02 g/mol
LogP4.79
Rot. Bonds7

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

8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (PubChem CID 22291843) has the molecular formula C30H26ClN5O3 and a molecular weight of 540.02 g/mol. Its IUPAC name is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.

Molecular Properties

Compound Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
PubChem CID22291843
Molecular FormulaC30H26ClN5O3
Molecular Weight540.02 g/mol
Exact Mass539.17
IUPAC Name8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide
SMILESCCNC(=O)/C=C/c1ccc(-n2nc(C(N)=O)c3c2-c2cc(NC(=O)c4ccccc4Cl)ccc2CC3)cc1
InChIInChI=1S/C30H26ClN5O3/c1-2-33-26(37)16-9-18-7-13-21(14-8-18)36-28-23(27(35-36)29(32)38)15-11-19-10-12-20(17-24(19)28)34-30(39)22-5-3-4-6-25(22)31/h3-10,12-14,16-17H,2,11,15H2,1H3,(H2,32,38)(H,33,37)(H,34,39)/b16-9+
InChIKeyONWNRLFGSFILOK-CXUHLZMHSA-N
XLogP4.79
TPSA119.11 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500540.02
LogP ≤ 54.79
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-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The IUPAC name of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide (CID 22291843) is 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide.
What is the SMILES notation for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The canonical SMILES for 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is CCNC(=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-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
The InChIKey is ONWNRLFGSFILOK-CXUHLZMHSA-N. The full InChI is InChI=1S/C30H26ClN5O3/c1-2-33-26(37)16-9-18-7-13-21(14-8-18)36-28-23(27(35-36)29(32)38)15-11-19-10-12-20(17-24(19)28)34-30(39)22-5-3-4-6-25(22)31/h3-10,12-14,16-17H,2,11,15H2,1H3,(H2,32,38)(H,33,37)(H,34,39)/b16-9+.
What are the key properties of 8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide?
8-[(2-chlorobenzoyl)amino]-1-[4-[(E)-3-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide has a molecular weight of 540.02 g/mol, XLogP of 4.79, 7 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-(ethylamino)-3-oxoprop-1-enyl]phenyl]-4,5-dihydrobenzo[g]indazole-3-carboxamide is sourced from PubChem (CID 22291843), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).