2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid

C29H31BrN2O2 — CID 175770042

IUPAC2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid
SMILESCN1c2ccccc2C2(CCC(C(=O)O)CC2)C1(CCc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C29H31BrN2O2/c1-32-26-13-6-5-12-25(26)28(17-15-22(16-18-28)27(33)34)29(32,19-14-21-8-3-2-4-9-21)31-24-11-7-10-23(30)20-24/h2-13,20,22,31H,14-19H2,1H3,(H,33,34)
InChIKeyJYPCXVDKCNHJDE-UHFFFAOYSA-N
MW519.48 g/mol
LogP6.85
Rot. Bonds6

About 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid

2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid (PubChem CID 175770042) has the molecular formula C29H31BrN2O2 and a molecular weight of 519.48 g/mol. Its IUPAC name is 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid.

Molecular Properties

Compound Name2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid
PubChem CID175770042
Molecular FormulaC29H31BrN2O2
Molecular Weight519.48 g/mol
Exact Mass518.16
IUPAC Name2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid
SMILESCN1c2ccccc2C2(CCC(C(=O)O)CC2)C1(CCc1ccccc1)Nc1cccc(Br)c1
InChIInChI=1S/C29H31BrN2O2/c1-32-26-13-6-5-12-25(26)28(17-15-22(16-18-28)27(33)34)29(32,19-14-21-8-3-2-4-9-21)31-24-11-7-10-23(30)20-24/h2-13,20,22,31H,14-19H2,1H3,(H,33,34)
InChIKeyJYPCXVDKCNHJDE-UHFFFAOYSA-N
XLogP6.85
TPSA52.57 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms34
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.48
LogP ≤ 56.85
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The IUPAC name of 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid (CID 175770042) is 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid.
What is the SMILES notation for 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The canonical SMILES for 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid is CN1c2ccccc2C2(CCC(C(=O)O)CC2)C1(CCc1ccccc1)Nc1cccc(Br)c1.
What is the InChIKey of 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
The InChIKey is JYPCXVDKCNHJDE-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31BrN2O2/c1-32-26-13-6-5-12-25(26)28(17-15-22(16-18-28)27(33)34)29(32,19-14-21-8-3-2-4-9-21)31-24-11-7-10-23(30)20-24/h2-13,20,22,31H,14-19H2,1H3,(H,33,34).
What are the key properties of 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid?
2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid has a molecular weight of 519.48 g/mol, XLogP of 6.85, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2'-(3-bromoanilino)-1'-methyl-2'-(2-phenylethyl)spiro[cyclohexane-4,3'-indole]-1-carboxylic acid is sourced from PubChem (CID 175770042), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).