2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid

C31H33Cl2N3O4 — CID 139789276

IUPAC2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCc1cccnc1)CCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C31H33Cl2N3O4/c1-31(2,3)40-30(39)36(15-5-4-7-20-8-6-14-34-19-20)16-13-23-25-17-21(29(37)38)9-12-27(25)35-28(23)24-11-10-22(32)18-26(24)33/h6,8-12,14,17-19,35H,4-5,7,13,15-16H2,1-3H3,(H,37,38)
InChIKeyKHTBORARXIKENH-UHFFFAOYSA-N
MW582.53 g/mol
LogP8.04
Rot. Bonds10

About 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid

2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid (PubChem CID 139789276) has the molecular formula C31H33Cl2N3O4 and a molecular weight of 582.53 g/mol. Its IUPAC name is 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid.

Molecular Properties

Compound Name2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid
PubChem CID139789276
Molecular FormulaC31H33Cl2N3O4
Molecular Weight582.53 g/mol
Exact Mass581.18
IUPAC Name2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid
SMILESCC(C)(C)OC(=O)N(CCCCc1cccnc1)CCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(C(=O)O)cc12
InChIInChI=1S/C31H33Cl2N3O4/c1-31(2,3)40-30(39)36(15-5-4-7-20-8-6-14-34-19-20)16-13-23-25-17-21(29(37)38)9-12-27(25)35-28(23)24-11-10-22(32)18-26(24)33/h6,8-12,14,17-19,35H,4-5,7,13,15-16H2,1-3H3,(H,37,38)
InChIKeyKHTBORARXIKENH-UHFFFAOYSA-N
XLogP8.04
TPSA95.52 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds10
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500582.53
LogP ≤ 58.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid?
The IUPAC name of 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid (CID 139789276) is 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid.
What is the SMILES notation for 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid?
The canonical SMILES for 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid is CC(C)(C)OC(=O)N(CCCCc1cccnc1)CCc1c(-c2ccc(Cl)cc2Cl)[nH]c2ccc(C(=O)O)cc12.
What is the InChIKey of 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid?
The InChIKey is KHTBORARXIKENH-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H33Cl2N3O4/c1-31(2,3)40-30(39)36(15-5-4-7-20-8-6-14-34-19-20)16-13-23-25-17-21(29(37)38)9-12-27(25)35-28(23)24-11-10-22(32)18-26(24)33/h6,8-12,14,17-19,35H,4-5,7,13,15-16H2,1-3H3,(H,37,38).
What are the key properties of 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid?
2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid has a molecular weight of 582.53 g/mol, XLogP of 8.04, 10 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(2,4-dichlorophenyl)-3-[2-[(2-methylpropan-2-yl)oxycarbonyl-(4-pyridin-3-ylbutyl)amino]ethyl]-1H-indole-5-carboxylic acid is sourced from PubChem (CID 139789276), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).