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

C30H23BrN4O5 — CID 71577742

IUPAC2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)c(Br)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23BrN4O5/c1-18(20-10-13-23(14-11-20)35(39)40)32-29(36)22-12-15-27-26(16-22)28(31)33-34(27)17-19-6-8-21(9-7-19)24-4-2-3-5-25(24)30(37)38/h2-16,18H,17H2,1H3,(H,32,36)(H,37,38)/t18-/m0/s1
InChIKeyFXPQOJWCCSHXAQ-SFHVURJKSA-N
MW599.44 g/mol
LogP6.61
Rot. Bonds8

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

2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577742) has the molecular formula C30H23BrN4O5 and a molecular weight of 599.44 g/mol. Its IUPAC name is 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577742
Molecular FormulaC30H23BrN4O5
Molecular Weight599.44 g/mol
Exact Mass598.09
IUPAC Name2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid
SMILESC[C@H](NC(=O)c1ccc2c(c1)c(Br)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1
InChIInChI=1S/C30H23BrN4O5/c1-18(20-10-13-23(14-11-20)35(39)40)32-29(36)22-12-15-27-26(16-22)28(31)33-34(27)17-19-6-8-21(9-7-19)24-4-2-3-5-25(24)30(37)38/h2-16,18H,17H2,1H3,(H,32,36)(H,37,38)/t18-/m0/s1
InChIKeyFXPQOJWCCSHXAQ-SFHVURJKSA-N
XLogP6.61
TPSA127.36 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500599.44
LogP ≤ 56.61
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-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid (CID 71577742) is 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is C[C@H](NC(=O)c1ccc2c(c1)c(Br)nn2Cc1ccc(-c2ccccc2C(=O)O)cc1)c1ccc([N+](=O)[O-])cc1.
What is the InChIKey of 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is FXPQOJWCCSHXAQ-SFHVURJKSA-N. The full InChI is InChI=1S/C30H23BrN4O5/c1-18(20-10-13-23(14-11-20)35(39)40)32-29(36)22-12-15-27-26(16-22)28(31)33-34(27)17-19-6-8-21(9-7-19)24-4-2-3-5-25(24)30(37)38/h2-16,18H,17H2,1H3,(H,32,36)(H,37,38)/t18-/m0/s1.
What are the key properties of 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 599.44 g/mol, XLogP of 6.61, 8 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[3-bromo-5-[[(1S)-1-(4-nitrophenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577742), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).