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

C30H24N4O5 — CID 71577663

IUPAC2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O5/c1-19(21-10-13-25(14-11-21)34(38)39)32-29(35)23-12-15-28-24(16-23)17-31-33(28)18-20-6-8-22(9-7-20)26-4-2-3-5-27(26)30(36)37/h2-17,19H,18H2,1H3,(H,32,35)(H,36,37)/t19-/m0/s1
InChIKeyWAMSRZCYEVVYST-IBGZPJMESA-N
MW520.55 g/mol
LogP5.85
Rot. Bonds8

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

2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577663) has the molecular formula C30H24N4O5 and a molecular weight of 520.55 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577663
Molecular FormulaC30H24N4O5
Molecular Weight520.55 g/mol
Exact Mass520.17
IUPAC Name2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H24N4O5/c1-19(21-10-13-25(14-11-21)34(38)39)32-29(35)23-12-15-28-24(16-23)17-31-33(28)18-20-6-8-22(9-7-20)26-4-2-3-5-27(26)30(36)37/h2-17,19H,18H2,1H3,(H,32,35)(H,36,37)/t19-/m0/s1
InChIKeyWAMSRZCYEVVYST-IBGZPJMESA-N
XLogP5.85
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms39
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500520.55
LogP ≤ 55.85
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-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577663) is 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(cnn2Cc2ccc(-c3ccccc3C(=O)O)cc2)c1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is WAMSRZCYEVVYST-IBGZPJMESA-N. The full InChI is InChI=1S/C30H24N4O5/c1-19(21-10-13-25(14-11-21)34(38)39)32-29(35)23-12-15-28-24(16-23)17-31-33(28)18-20-6-8-22(9-7-20)26-4-2-3-5-27(26)30(36)37/h2-17,19H,18H2,1H3,(H,32,35)(H,36,37)/t19-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 520.55 g/mol, XLogP of 5.85, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577663), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).