[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid

C36H31N3O5 — CID 69200452

IUPAC[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid
SMILESCCC(c1ccc(C(=O)N(C)C(=O)O)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C36H31N3O5/c1-4-26(32-20-38-33-17-24(19-37)11-14-29(32)33)27-15-12-25(34(40)39(3)36(42)43)18-30(27)28-13-10-22(2)16-31(28)35(41)44-21-23-8-6-5-7-9-23/h5-18,20,26,38H,4,21H2,1-3H3,(H,42,43)
InChIKeySALBMHJMHKPDPJ-UHFFFAOYSA-N
MW585.66 g/mol
LogP7.66
Rot. Bonds8

About [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid

[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid (PubChem CID 69200452) has the molecular formula C36H31N3O5 and a molecular weight of 585.66 g/mol. Its IUPAC name is [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid.

Molecular Properties

Compound Name[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid
PubChem CID69200452
Molecular FormulaC36H31N3O5
Molecular Weight585.66 g/mol
Exact Mass585.23
IUPAC Name[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid
SMILESCCC(c1ccc(C(=O)N(C)C(=O)O)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12
InChIInChI=1S/C36H31N3O5/c1-4-26(32-20-38-33-17-24(19-37)11-14-29(32)33)27-15-12-25(34(40)39(3)36(42)43)18-30(27)28-13-10-22(2)16-31(28)35(41)44-21-23-8-6-5-7-9-23/h5-18,20,26,38H,4,21H2,1-3H3,(H,42,43)
InChIKeySALBMHJMHKPDPJ-UHFFFAOYSA-N
XLogP7.66
TPSA123.49 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms44
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500585.66
LogP ≤ 57.66
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid?
The IUPAC name of [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid (CID 69200452) is [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid.
What is the SMILES notation for [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid?
The canonical SMILES for [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid is CCC(c1ccc(C(=O)N(C)C(=O)O)cc1-c1ccc(C)cc1C(=O)OCc1ccccc1)c1c[nH]c2cc(C#N)ccc12.
What is the InChIKey of [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid?
The InChIKey is SALBMHJMHKPDPJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C36H31N3O5/c1-4-26(32-20-38-33-17-24(19-37)11-14-29(32)33)27-15-12-25(34(40)39(3)36(42)43)18-30(27)28-13-10-22(2)16-31(28)35(41)44-21-23-8-6-5-7-9-23/h5-18,20,26,38H,4,21H2,1-3H3,(H,42,43).
What are the key properties of [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid?
[4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid has a molecular weight of 585.66 g/mol, XLogP of 7.66, 8 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [4-[1-(6-cyano-1H-indol-3-yl)propyl]-3-(4-methyl-2-phenylmethoxycarbonylphenyl)benzoyl]-methylcarbamic acid is sourced from PubChem (CID 69200452), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).