(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

C24H25ClN2O6 — CID 167311443

IUPAC(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccc2c(c1)c([C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O6/c1-13-19(20(22(29)30)26-23(31)33-24(2,3)4)17-12-16(32-5)10-11-18(17)27(13)21(28)14-6-8-15(25)9-7-14/h6-12,20H,1-5H3,(H,26,31)(H,29,30)/t20-/m0/s1
InChIKeyQNAFEAUAUXWNCB-FQEVSTJZSA-N
MW472.93 g/mol
LogP4.95
Rot. Bonds5

About (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid

(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (PubChem CID 167311443) has the molecular formula C24H25ClN2O6 and a molecular weight of 472.93 g/mol. Its IUPAC name is (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.

Molecular Properties

Compound Name(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
PubChem CID167311443
Molecular FormulaC24H25ClN2O6
Molecular Weight472.93 g/mol
Exact Mass472.14
IUPAC Name(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid
SMILESCOc1ccc2c(c1)c([C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1
InChIInChI=1S/C24H25ClN2O6/c1-13-19(20(22(29)30)26-23(31)33-24(2,3)4)17-12-16(32-5)10-11-18(17)27(13)21(28)14-6-8-15(25)9-7-14/h6-12,20H,1-5H3,(H,26,31)(H,29,30)/t20-/m0/s1
InChIKeyQNAFEAUAUXWNCB-FQEVSTJZSA-N
XLogP4.95
TPSA106.86 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds5
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500472.93
LogP ≤ 54.95
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Analyze (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid with MolForge

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Related Compounds

[2-amino-1-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-oxoethyl] acetate
CID 57252388
2-[[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]amino]-3-hydroxypropanoic acid
CID 6916018
(4-chlorophenyl)-(3-ethyl-5-methoxy-2-methylindol-1-yl)methanone
CID 15320026
tert-butyl 2-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]oxybenzoate
CID 13217477
tert-butyl [2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]ethyl-[(2-methylpropan-2-yl)oxycarbonyl]amino] carbonate
CID 10840575
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-(2-methylbutan-2-yl)acetamide
CID 7935529
2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-N-[(2R)-1-hydroxypropan-2-yl]acetamide
CID 24825528
potassium;[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl] acetate;hydride
CID 173442022
potassium;2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetate;trihydrate
CID 70587994
N'-[2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]acetyl]propanehydrazide
CID 2476194
3,7-dimethylocta-2,6-dienyl 2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]propanoate
CID 54539232
(4-chlorophenyl)-[3-(2,3-dihydroxypropyl)-5-methoxy-2-methylindol-1-yl]methanone
CID 154158103

Frequently Asked Questions

What is the IUPAC name of (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The IUPAC name of (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid (CID 167311443) is (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid.
What is the SMILES notation for (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The canonical SMILES for (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is COc1ccc2c(c1)c([C@H](NC(=O)OC(C)(C)C)C(=O)O)c(C)n2C(=O)c1ccc(Cl)cc1.
What is the InChIKey of (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
The InChIKey is QNAFEAUAUXWNCB-FQEVSTJZSA-N. The full InChI is InChI=1S/C24H25ClN2O6/c1-13-19(20(22(29)30)26-23(31)33-24(2,3)4)17-12-16(32-5)10-11-18(17)27(13)21(28)14-6-8-15(25)9-7-14/h6-12,20H,1-5H3,(H,26,31)(H,29,30)/t20-/m0/s1.
What are the key properties of (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid?
(2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid has a molecular weight of 472.93 g/mol, XLogP of 4.95, 5 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-[1-(4-chlorobenzoyl)-5-methoxy-2-methylindol-3-yl]-2-[(2-methylpropan-2-yl)oxycarbonylamino]acetic acid is sourced from PubChem (CID 167311443), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).