(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid

C28H21ClN4O4 — CID 22291487

IUPAC(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1nn(-c2ccc(/C=C/C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C28H21ClN4O4/c29-23-4-2-1-3-20(23)28(37)31-18-10-8-17-9-13-21-25(27(30)36)32-33(26(21)22(17)15-18)19-11-5-16(6-12-19)7-14-24(34)35/h1-8,10-12,14-15H,9,13H2,(H2,30,36)(H,31,37)(H,34,35)/b14-7+
InChIKeyGPFGRPDYWKXRCA-VGOFMYFVSA-N
MW512.95 g/mol
LogP4.74
Rot. Bonds6

About (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid

(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid (PubChem CID 22291487) has the molecular formula C28H21ClN4O4 and a molecular weight of 512.95 g/mol. Its IUPAC name is (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid.

Molecular Properties

Compound Name(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid
PubChem CID22291487
Molecular FormulaC28H21ClN4O4
Molecular Weight512.95 g/mol
Exact Mass512.13
IUPAC Name(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid
SMILESNC(=O)c1nn(-c2ccc(/C=C/C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2
InChIInChI=1S/C28H21ClN4O4/c29-23-4-2-1-3-20(23)28(37)31-18-10-8-17-9-13-21-25(27(30)36)32-33(26(21)22(17)15-18)19-11-5-16(6-12-19)7-14-24(34)35/h1-8,10-12,14-15H,9,13H2,(H2,30,36)(H,31,37)(H,34,35)/b14-7+
InChIKeyGPFGRPDYWKXRCA-VGOFMYFVSA-N
XLogP4.74
TPSA127.31 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500512.95
LogP ≤ 54.74
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 (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid?
The IUPAC name of (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid (CID 22291487) is (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid.
What is the SMILES notation for (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid?
The canonical SMILES for (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid is NC(=O)c1nn(-c2ccc(/C=C/C(=O)O)cc2)c2c1CCc1ccc(NC(=O)c3ccccc3Cl)cc1-2.
What is the InChIKey of (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid?
The InChIKey is GPFGRPDYWKXRCA-VGOFMYFVSA-N. The full InChI is InChI=1S/C28H21ClN4O4/c29-23-4-2-1-3-20(23)28(37)31-18-10-8-17-9-13-21-25(27(30)36)32-33(26(21)22(17)15-18)19-11-5-16(6-12-19)7-14-24(34)35/h1-8,10-12,14-15H,9,13H2,(H2,30,36)(H,31,37)(H,34,35)/b14-7+.
What are the key properties of (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid?
(E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid has a molecular weight of 512.95 g/mol, XLogP of 4.74, 6 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (E)-3-[4-[3-carbamoyl-8-[(2-chlorobenzoyl)amino]-4,5-dihydrobenzo[g]indazol-1-yl]phenyl]prop-2-enoic acid is sourced from PubChem (CID 22291487), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).