2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

C27H32N2O5 — CID 54210960

IUPAC2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3N2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C27H32N2O5/c1-19-8-7-9-20(16-19)14-15-28(18-25(30)31)26(32)24-17-21-10-5-6-13-23(21)29(24)27(33)34-22-11-3-2-4-12-22/h5-10,13,16,22,24H,2-4,11-12,14-15,17-18H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyPVXMKTANADJDRC-XMMPIXPASA-N
MW464.56 g/mol
LogP4.35
Rot. Bonds7

About 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid

2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (PubChem CID 54210960) has the molecular formula C27H32N2O5 and a molecular weight of 464.56 g/mol. Its IUPAC name is 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.

Molecular Properties

Compound Name2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
PubChem CID54210960
Molecular FormulaC27H32N2O5
Molecular Weight464.56 g/mol
Exact Mass464.23
IUPAC Name2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid
SMILESCc1cccc(CCN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3N2C(=O)OC2CCCCC2)c1
InChIInChI=1S/C27H32N2O5/c1-19-8-7-9-20(16-19)14-15-28(18-25(30)31)26(32)24-17-21-10-5-6-13-23(21)29(24)27(33)34-22-11-3-2-4-12-22/h5-10,13,16,22,24H,2-4,11-12,14-15,17-18H2,1H3,(H,30,31)/t24-/m1/s1
InChIKeyPVXMKTANADJDRC-XMMPIXPASA-N
XLogP4.35
TPSA87.15 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500464.56
LogP ≤ 54.35
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The IUPAC name of 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid (CID 54210960) is 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid.
What is the SMILES notation for 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The canonical SMILES for 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is Cc1cccc(CCN(CC(=O)O)C(=O)[C@H]2Cc3ccccc3N2C(=O)OC2CCCCC2)c1.
What is the InChIKey of 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
The InChIKey is PVXMKTANADJDRC-XMMPIXPASA-N. The full InChI is InChI=1S/C27H32N2O5/c1-19-8-7-9-20(16-19)14-15-28(18-25(30)31)26(32)24-17-21-10-5-6-13-23(21)29(24)27(33)34-22-11-3-2-4-12-22/h5-10,13,16,22,24H,2-4,11-12,14-15,17-18H2,1H3,(H,30,31)/t24-/m1/s1.
What are the key properties of 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid?
2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid has a molecular weight of 464.56 g/mol, XLogP of 4.35, 7 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[(2R)-1-cyclohexyloxycarbonyl-2,3-dihydroindole-2-carbonyl]-[2-(3-methylphenyl)ethyl]amino]acetic acid is sourced from PubChem (CID 54210960), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).