2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid

C35H47N3O7 — CID 24952597

IUPAC2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N2CCCC2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H39N3.C6H8O7/c1-2-3-16-29(32-21-6-7-22-32)17-12-24(13-18-29)28-26(11-10-23-14-19-30-20-15-23)25-8-4-5-9-27(25)31-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,8-9,14-15,19-20,24,31H,2-3,6-7,10-13,16-18,21-22H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCPIQKSUZSMGJP-UHFFFAOYSA-N
MW621.78 g/mol
LogP5.78
Rot. Bonds13

About 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid

2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24952597) has the molecular formula C35H47N3O7 and a molecular weight of 621.78 g/mol. Its IUPAC name is 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24952597
Molecular FormulaC35H47N3O7
Molecular Weight621.78 g/mol
Exact Mass621.34
IUPAC Name2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCCCCC1(N2CCCC2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C29H39N3.C6H8O7/c1-2-3-16-29(32-21-6-7-22-32)17-12-24(13-18-29)28-26(11-10-23-14-19-30-20-15-23)25-8-4-5-9-27(25)31-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,8-9,14-15,19-20,24,31H,2-3,6-7,10-13,16-18,21-22H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeySCPIQKSUZSMGJP-UHFFFAOYSA-N
XLogP5.78
TPSA164.05 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds13
Heavy Atoms45
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.78
LogP ≤ 55.78
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24952597) is 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid is CCCCC1(N2CCCC2)CCC(c2[nH]c3ccccc3c2CCc2ccncc2)CC1.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is SCPIQKSUZSMGJP-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H39N3.C6H8O7/c1-2-3-16-29(32-21-6-7-22-32)17-12-24(13-18-29)28-26(11-10-23-14-19-30-20-15-23)25-8-4-5-9-27(25)31-28;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-5,8-9,14-15,19-20,24,31H,2-3,6-7,10-13,16-18,21-22H2,1H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 621.78 g/mol, XLogP of 5.78, 13 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-(4-butyl-4-pyrrolidin-1-ylcyclohexyl)-3-(2-pyridin-4-ylethyl)-1H-indole;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24952597), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).