1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid

C32H29N3O5 — CID 71266799

IUPAC1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc2c(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4)cc3)ccc(C3(C(=O)O)CC3)c2[nH]1
InChIInChI=1S/C32H29N3O5/c1-18-17-25-24(13-14-26(28(25)33-18)32(15-16-32)30(36)37)22-9-11-23(12-10-22)29-27(19(2)35-40-29)34-31(38)39-20(3)21-7-5-4-6-8-21/h4-14,17,20,33H,15-16H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyZLMWUOAHUZDOAV-UHFFFAOYSA-N
MW535.60 g/mol
LogP7.53
Rot. Bonds7

About 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid

1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid (PubChem CID 71266799) has the molecular formula C32H29N3O5 and a molecular weight of 535.60 g/mol. Its IUPAC name is 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid.

Molecular Properties

Compound Name1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid
PubChem CID71266799
Molecular FormulaC32H29N3O5
Molecular Weight535.60 g/mol
Exact Mass535.21
IUPAC Name1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid
SMILESCc1cc2c(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4)cc3)ccc(C3(C(=O)O)CC3)c2[nH]1
InChIInChI=1S/C32H29N3O5/c1-18-17-25-24(13-14-26(28(25)33-18)32(15-16-32)30(36)37)22-9-11-23(12-10-22)29-27(19(2)35-40-29)34-31(38)39-20(3)21-7-5-4-6-8-21/h4-14,17,20,33H,15-16H2,1-3H3,(H,34,38)(H,36,37)
InChIKeyZLMWUOAHUZDOAV-UHFFFAOYSA-N
XLogP7.53
TPSA117.45 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500535.60
LogP ≤ 57.53
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

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Related Compounds

1-[4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1,3-benzothiazol-7-yl]cyclopropane-1-carboxylic acid
CID 71265184
1-[2,6-difluoro-4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 90298890
1-[7-[4-[4-[1-(2-chlorophenyl)ethoxycarbonylamino]-3-methyl-1,2-oxazol-5-yl]phenyl]-1H-benzimidazol-4-yl]cyclopropane-1-carboxylic acid
CID 71265247
3,3-difluoro-1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylic acid
CID 90298823
1-[4-[7-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]-2,3-dihydro-1-benzofuran-4-yl]phenyl]cyclopropane-1-carboxylic acid
CID 71265161
1-phenylethyl N-[3-methyl-5-[4-[4-(1-methylcyclopropyl)phenyl]phenyl]-1,2-oxazol-4-yl]carbamate
CID 166119000
1-[4-[4-[3-methyl-4-[1-[3-(trifluoromethyl)phenyl]ethoxycarbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclopropane-1-carboxylic acid
CID 66660513
4-[3-methyl-4-[[(1S)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]benzoic acid
CID 90427679
1-phenylethyl N-[5-(4-aminophenyl)-3-methyl-1,2-oxazol-4-yl]carbamate
CID 123814852
ethyl 1-[4-[4-[3-methyl-4-[[(1R)-1-phenylethoxy]carbonylamino]-1,2-oxazol-5-yl]phenyl]phenyl]cyclobutane-1-carboxylate
CID 66660334
1-phenylethyl N-[5-[4-(2,3-dihydro-1H-inden-5-yl)phenyl]-3-methyl-1,2-oxazol-4-yl]carbamate
CID 159784936
1-phenylethyl N-[3-methyl-5-(3-methylphenyl)-1,2-oxazol-4-yl]carbamate
CID 22279648

Frequently Asked Questions

What is the IUPAC name of 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid?
The IUPAC name of 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid (CID 71266799) is 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid.
What is the SMILES notation for 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid?
The canonical SMILES for 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid is Cc1cc2c(-c3ccc(-c4onc(C)c4NC(=O)OC(C)c4ccccc4)cc3)ccc(C3(C(=O)O)CC3)c2[nH]1.
What is the InChIKey of 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid?
The InChIKey is ZLMWUOAHUZDOAV-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29N3O5/c1-18-17-25-24(13-14-26(28(25)33-18)32(15-16-32)30(36)37)22-9-11-23(12-10-22)29-27(19(2)35-40-29)34-31(38)39-20(3)21-7-5-4-6-8-21/h4-14,17,20,33H,15-16H2,1-3H3,(H,34,38)(H,36,37).
What are the key properties of 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid?
1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid has a molecular weight of 535.60 g/mol, XLogP of 7.53, 7 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[2-methyl-4-[4-[3-methyl-4-(1-phenylethoxycarbonylamino)-1,2-oxazol-5-yl]phenyl]-1H-indol-7-yl]cyclopropane-1-carboxylic acid is sourced from PubChem (CID 71266799), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).