methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate

C26H23ClN2O4 — CID 58306561

IUPACmethyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-26(32)20-9-7-18(8-10-20)23(16-30)28-25(31)22-4-2-3-19-13-14-29(24(19)22)15-17-5-11-21(27)12-6-17/h2-14,23,30H,15-16H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyGSPLPWWYKPEKHV-QHCPKHFHSA-N
MW462.93 g/mol
LogP4.59
Rot. Bonds7

About methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate

methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate (PubChem CID 58306561) has the molecular formula C26H23ClN2O4 and a molecular weight of 462.93 g/mol. Its IUPAC name is methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate.

Molecular Properties

Compound Namemethyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
PubChem CID58306561
Molecular FormulaC26H23ClN2O4
Molecular Weight462.93 g/mol
Exact Mass462.13
IUPAC Namemethyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate
SMILESCOC(=O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1
InChIInChI=1S/C26H23ClN2O4/c1-33-26(32)20-9-7-18(8-10-20)23(16-30)28-25(31)22-4-2-3-19-13-14-29(24(19)22)15-17-5-11-21(27)12-6-17/h2-14,23,30H,15-16H2,1H3,(H,28,31)/t23-/m0/s1
InChIKeyGSPLPWWYKPEKHV-QHCPKHFHSA-N
XLogP4.59
TPSA80.56 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.93
LogP ≤ 54.59
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate?
The IUPAC name of methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate (CID 58306561) is methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate.
What is the SMILES notation for methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate?
The canonical SMILES for methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate is COC(=O)c1ccc([C@H](CO)NC(=O)c2cccc3ccn(Cc4ccc(Cl)cc4)c23)cc1.
What is the InChIKey of methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate?
The InChIKey is GSPLPWWYKPEKHV-QHCPKHFHSA-N. The full InChI is InChI=1S/C26H23ClN2O4/c1-33-26(32)20-9-7-18(8-10-20)23(16-30)28-25(31)22-4-2-3-19-13-14-29(24(19)22)15-17-5-11-21(27)12-6-17/h2-14,23,30H,15-16H2,1H3,(H,28,31)/t23-/m0/s1.
What are the key properties of methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate?
methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate has a molecular weight of 462.93 g/mol, XLogP of 4.59, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 4-[(1R)-1-[[1-[(4-chlorophenyl)methyl]indole-7-carbonyl]amino]-2-hydroxyethyl]benzoate is sourced from PubChem (CID 58306561), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).