1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

C31H33N3O3 — CID 71578146

IUPAC1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C31H33N3O3/c1-19(2)23-7-9-24(10-8-23)20(3)32-29(35)25-11-14-28-27(17-25)21(4)33-34(28)18-22-5-12-26(13-6-22)31(15-16-31)30(36)37/h5-14,17,19-20H,15-16,18H2,1-4H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyXJTOAAIOBFWRCS-FQEVSTJZSA-N
MW495.62 g/mol
LogP6.12
Rot. Bonds8

About 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid

1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (PubChem CID 71578146) has the molecular formula C31H33N3O3 and a molecular weight of 495.62 g/mol. Its IUPAC name is 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
PubChem CID71578146
Molecular FormulaC31H33N3O3
Molecular Weight495.62 g/mol
Exact Mass495.25
IUPAC Name1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
SMILESCc1nn(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12
InChIInChI=1S/C31H33N3O3/c1-19(2)23-7-9-24(10-8-23)20(3)32-29(35)25-11-14-28-27(17-25)21(4)33-34(28)18-22-5-12-26(13-6-22)31(15-16-31)30(36)37/h5-14,17,19-20H,15-16,18H2,1-4H3,(H,32,35)(H,36,37)/t20-/m0/s1
InChIKeyXJTOAAIOBFWRCS-FQEVSTJZSA-N
XLogP6.12
TPSA84.22 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds8
Heavy Atoms37
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500495.62
LogP ≤ 56.12
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

1-[4-[[2,3-dimethyl-5-[1-(4-propan-2-ylphenyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid
CID 71075415
carbon dioxide;3-methyl-1-[(4-phenylphenyl)methyl]-N-[(1S)-1-(3-propan-2-ylphenyl)ethyl]indazole-5-carboxamide
CID 157403515
2-[4-[[5-[[(1S)-1-cyclohexylethyl]carbamoyl]-3-methylindazol-1-yl]methyl]phenyl]benzoic acid
CID 71576990
1-[(4-chlorophenyl)methyl]-N-(1-phenylethyl)benzimidazole-5-carboxamide
CID 74930386
1-[[4-(2-cyanophenyl)phenyl]methyl]-2,3-dimethyl-N-[1-(4-propan-2-ylphenyl)ethyl]indole-5-carboxamide
CID 71075015
2-[4-[[2,3-dimethyl-5-[1-(5-propan-2-yl-3-pyridinyl)ethylcarbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 78011156
2-[4-[[2,3-dimethyl-5-[[(1S)-1-(5-propan-2-yl-3-pyridinyl)ethyl]carbamoyl]indol-1-yl]methyl]phenyl]benzoic acid
CID 71109389
2-[3-[[2,3-dimethyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indol-1-yl]methyl]phenoxy]propanoic acid
CID 71075615
4-[(3,5-dimethyl-4-piperidin-1-ylsulfonylpyrazol-1-yl)methyl]-N-[(1S)-1-phenylethyl]benzamide
CID 95094259
4-[(3,5-dimethyl-4-nitropyrazol-1-yl)methyl]-N-[1-(4-ethylphenyl)ethyl]benzamide
CID 46520354
1-[(4-fluorophenyl)methyl]-N-[(1S)-1-phenylethyl]indazole-6-carboxamide
CID 95073144
1-[(4-chlorophenyl)methyl]-N-[(1S)-1-(4-ethylphenyl)ethyl]indazole-6-carboxamide
CID 95073114

Frequently Asked Questions

What is the IUPAC name of 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid (CID 71578146) is 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is Cc1nn(Cc2ccc(C3(C(=O)O)CC3)cc2)c2ccc(C(=O)N[C@@H](C)c3ccc(C(C)C)cc3)cc12.
What is the InChIKey of 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
The InChIKey is XJTOAAIOBFWRCS-FQEVSTJZSA-N. The full InChI is InChI=1S/C31H33N3O3/c1-19(2)23-7-9-24(10-8-23)20(3)32-29(35)25-11-14-28-27(17-25)21(4)33-34(28)18-22-5-12-26(13-6-22)31(15-16-31)30(36)37/h5-14,17,19-20H,15-16,18H2,1-4H3,(H,32,35)(H,36,37)/t20-/m0/s1.
What are the key properties of 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid?
1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid has a molecular weight of 495.62 g/mol, XLogP of 6.12, 8 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[4-[[3-methyl-5-[[(1S)-1-(4-propan-2-ylphenyl)ethyl]carbamoyl]indazol-1-yl]methyl]phenyl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71578146), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).