2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

C31H26N4O5 — CID 71577812

IUPAC2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C31H26N4O5/c1-19(22-11-14-25(15-12-22)35(39)40)32-30(36)24-13-16-29-28(17-24)20(2)33-34(29)18-21-7-9-23(10-8-21)26-5-3-4-6-27(26)31(37)38/h3-17,19H,18H2,1-2H3,(H,32,36)(H,37,38)/t19-/m0/s1
InChIKeyCTNQEHUMVHNFEL-IBGZPJMESA-N
MW534.57 g/mol
LogP6.16
Rot. Bonds8

About 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid

2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577812) has the molecular formula C31H26N4O5 and a molecular weight of 534.57 g/mol. Its IUPAC name is 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577812
Molecular FormulaC31H26N4O5
Molecular Weight534.57 g/mol
Exact Mass534.19
IUPAC Name2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12
InChIInChI=1S/C31H26N4O5/c1-19(22-11-14-25(15-12-22)35(39)40)32-30(36)24-13-16-29-28(17-24)20(2)33-34(29)18-21-7-9-23(10-8-21)26-5-3-4-6-27(26)31(37)38/h3-17,19H,18H2,1-2H3,(H,32,36)(H,37,38)/t19-/m0/s1
InChIKeyCTNQEHUMVHNFEL-IBGZPJMESA-N
XLogP6.16
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500534.57
LogP ≤ 56.16
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'nitro_group', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577812) is 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc([N+](=O)[O-])cc3)cc12.
What is the InChIKey of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is CTNQEHUMVHNFEL-IBGZPJMESA-N. The full InChI is InChI=1S/C31H26N4O5/c1-19(22-11-14-25(15-12-22)35(39)40)32-30(36)24-13-16-29-28(17-24)20(2)33-34(29)18-21-7-9-23(10-8-21)26-5-3-4-6-27(26)31(37)38/h3-17,19H,18H2,1-2H3,(H,32,36)(H,37,38)/t19-/m0/s1.
What are the key properties of 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 534.57 g/mol, XLogP of 6.16, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-methyl-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577812), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).