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

C34H31N3O3 — CID 71577815

IUPAC2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40)/t21-/m0/s1
InChIKeyLSGZIERCNSYGTD-NRFANRHFSA-N
MW529.64 g/mol
LogP7.13
Rot. Bonds8

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

2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (PubChem CID 71577815) has the molecular formula C34H31N3O3 and a molecular weight of 529.64 g/mol. Its IUPAC name is 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.

Molecular Properties

Compound Name2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
PubChem CID71577815
Molecular FormulaC34H31N3O3
Molecular Weight529.64 g/mol
Exact Mass529.24
IUPAC Name2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
SMILESCc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12
InChIInChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40)/t21-/m0/s1
InChIKeyLSGZIERCNSYGTD-NRFANRHFSA-N
XLogP7.13
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500529.64
LogP ≤ 57.13
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Analyze 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid with MolForge

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Related Compounds

4'-[(2,3-Dimethyl-5-{[(1s)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 53239854
4'-[(2,3-Dimethyl-5-{[(1s)-1-Phenylpropyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 44543661
4'-[(2,3-Dimethyl-5-{[(1r)-1-(4-Nitrophenyl)ethyl]carbamoyl}-1h-Indol-1-Yl)methyl]biphenyl-2-Carboxylic Acid
CID 46846227
4''-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233002
4'-((5-(benzylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233003
4-[2-[4-[[(1-Propan-2-ylindazole-3-carbonyl)amino]methyl]piperidin-1-yl]ethyl]benzoic acid
CID 68490431
(R)-4'-((2,3-dimethyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074396
(R)-4'-((5-(1-(4-fluorophenyl)ethylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71074929
4'-((5-(benzhydrylcarbamoyl)-2,3-dimethyl-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 71075168
Xinidamine
CID 68675
Ono-AE3-240
CID 15984632
4''-((2-methyl-5-(1-phenylpropylcarbamoyl)-1H-indol-1-yl)methyl)biphenyl-2-carboxylic acid
CID 46233001

Frequently Asked Questions

What is the IUPAC name of 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The IUPAC name of 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid (CID 71577815) is 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid.
What is the SMILES notation for 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The canonical SMILES for 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is Cc1nn(Cc2ccc(-c3ccccc3C(=O)O)cc2)c2ccc(C(=O)N[C@@H](C)c3cccc(C4CC4)c3)cc12.
What is the InChIKey of 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
The InChIKey is LSGZIERCNSYGTD-NRFANRHFSA-N. The full InChI is InChI=1S/C34H31N3O3/c1-21(26-6-5-7-27(18-26)24-14-15-24)35-33(38)28-16-17-32-31(19-28)22(2)36-37(32)20-23-10-12-25(13-11-23)29-8-3-4-9-30(29)34(39)40/h3-13,16-19,21,24H,14-15,20H2,1-2H3,(H,35,38)(H,39,40)/t21-/m0/s1.
What are the key properties of 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid?
2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid has a molecular weight of 529.64 g/mol, XLogP of 7.13, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-[[5-[[(1S)-1-(3-cyclopropylphenyl)ethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid is sourced from PubChem (CID 71577815), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).