1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid

C29H25N3O3 — CID 18946821

IUPAC1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(O)c2ccc(-n3c(C#N)cc4ccccc43)cc2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N3O3/c1-2-3-16-31-25-11-7-5-9-23(25)26(29(34)35)27(31)28(33)19-12-14-21(15-13-19)32-22(18-30)17-20-8-4-6-10-24(20)32/h4-15,17,28,33H,2-3,16H2,1H3,(H,34,35)
InChIKeyMBYBXNYWEQLMAR-UHFFFAOYSA-N
MW463.54 g/mol
LogP6.04
Rot. Bonds7

About 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid

1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid (PubChem CID 18946821) has the molecular formula C29H25N3O3 and a molecular weight of 463.54 g/mol. Its IUPAC name is 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid.

Molecular Properties

Compound Name1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
PubChem CID18946821
Molecular FormulaC29H25N3O3
Molecular Weight463.54 g/mol
Exact Mass463.19
IUPAC Name1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid
SMILESCCCCn1c(C(O)c2ccc(-n3c(C#N)cc4ccccc43)cc2)c(C(=O)O)c2ccccc21
InChIInChI=1S/C29H25N3O3/c1-2-3-16-31-25-11-7-5-9-23(25)26(29(34)35)27(31)28(33)19-12-14-21(15-13-19)32-22(18-30)17-20-8-4-6-10-24(20)32/h4-15,17,28,33H,2-3,16H2,1H3,(H,34,35)
InChIKeyMBYBXNYWEQLMAR-UHFFFAOYSA-N
XLogP6.04
TPSA91.18 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500463.54
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid?
The IUPAC name of 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid (CID 18946821) is 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid.
What is the SMILES notation for 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid?
The canonical SMILES for 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid is CCCCn1c(C(O)c2ccc(-n3c(C#N)cc4ccccc43)cc2)c(C(=O)O)c2ccccc21.
What is the InChIKey of 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid?
The InChIKey is MBYBXNYWEQLMAR-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H25N3O3/c1-2-3-16-31-25-11-7-5-9-23(25)26(29(34)35)27(31)28(33)19-12-14-21(15-13-19)32-22(18-30)17-20-8-4-6-10-24(20)32/h4-15,17,28,33H,2-3,16H2,1H3,(H,34,35).
What are the key properties of 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid?
1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid has a molecular weight of 463.54 g/mol, XLogP of 6.04, 7 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-butyl-2-[[4-(2-cyanoindol-1-yl)phenyl]-hydroxymethyl]indole-3-carboxylic acid is sourced from PubChem (CID 18946821), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).