2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid

C30H35N3O7 — CID 24953642

IUPAC2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1c(C2CCC(c3ccccc3)(N(C)C)CC2)[nH]c2ccc(C#N)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H27N3.C6H8O7/c1-17-21-15-18(16-25)9-10-22(21)26-23(17)19-11-13-24(14-12-19,27(2)3)20-7-5-4-6-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,19,26H,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOHYKOPHWTAUWBD-UHFFFAOYSA-N
MW549.62 g/mol
LogP4.21
Rot. Bonds8

About 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid

2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid (PubChem CID 24953642) has the molecular formula C30H35N3O7 and a molecular weight of 549.62 g/mol. Its IUPAC name is 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid.

Molecular Properties

Compound Name2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
PubChem CID24953642
Molecular FormulaC30H35N3O7
Molecular Weight549.62 g/mol
Exact Mass549.25
IUPAC Name2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid
SMILESCc1c(C2CCC(c3ccccc3)(N(C)C)CC2)[nH]c2ccc(C#N)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O
InChIInChI=1S/C24H27N3.C6H8O7/c1-17-21-15-18(16-25)9-10-22(21)26-23(17)19-11-13-24(14-12-19,27(2)3)20-7-5-4-6-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,19,26H,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12)
InChIKeyOHYKOPHWTAUWBD-UHFFFAOYSA-N
XLogP4.21
TPSA174.95 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500549.62
LogP ≤ 54.21
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

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Frequently Asked Questions

What is the IUPAC name of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The IUPAC name of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid (CID 24953642) is 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid.
What is the SMILES notation for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The canonical SMILES for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid is Cc1c(C2CCC(c3ccccc3)(N(C)C)CC2)[nH]c2ccc(C#N)cc12.O=C(O)CC(O)(CC(=O)O)C(=O)O.
What is the InChIKey of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
The InChIKey is OHYKOPHWTAUWBD-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H27N3.C6H8O7/c1-17-21-15-18(16-25)9-10-22(21)26-23(17)19-11-13-24(14-12-19,27(2)3)20-7-5-4-6-8-20;7-3(8)1-6(13,5(11)12)2-4(9)10/h4-10,15,19,26H,11-14H2,1-3H3;13H,1-2H2,(H,7,8)(H,9,10)(H,11,12).
What are the key properties of 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid?
2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid has a molecular weight of 549.62 g/mol, XLogP of 4.21, 8 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[4-(dimethylamino)-4-phenylcyclohexyl]-3-methyl-1H-indole-5-carbonitrile;2-hydroxypropane-1,2,3-tricarboxylic acid is sourced from PubChem (CID 24953642), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).