N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide

C21H24N4O2 — CID 45137891

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O2/c22-16-9-4-6-11-18(16)25-20(26)12-2-1-7-13-23-21(27)19-14-15-8-3-5-10-17(15)24-19/h3-6,8-11,14,24H,1-2,7,12-13,22H2,(H,23,27)(H,25,26)
InChIKeyDTBSXSFOKJJECA-UHFFFAOYSA-N
MW364.45 g/mol
LogP3.68
Rot. Bonds8

About N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide (PubChem CID 45137891) has the molecular formula C21H24N4O2 and a molecular weight of 364.45 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide
PubChem CID45137891
Molecular FormulaC21H24N4O2
Molecular Weight364.45 g/mol
Exact Mass364.19
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide
SMILESNc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2[nH]1
InChIInChI=1S/C21H24N4O2/c22-16-9-4-6-11-18(16)25-20(26)12-2-1-7-13-23-21(27)19-14-15-8-3-5-10-17(15)24-19/h3-6,8-11,14,24H,1-2,7,12-13,22H2,(H,23,27)(H,25,26)
InChIKeyDTBSXSFOKJJECA-UHFFFAOYSA-N
XLogP3.68
TPSA100.01 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.45
LogP ≤ 53.68
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide (CID 45137891) is N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide is Nc1ccccc1NC(=O)CCCCCNC(=O)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide?
The InChIKey is DTBSXSFOKJJECA-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H24N4O2/c22-16-9-4-6-11-18(16)25-20(26)12-2-1-7-13-23-21(27)19-14-15-8-3-5-10-17(15)24-19/h3-6,8-11,14,24H,1-2,7,12-13,22H2,(H,23,27)(H,25,26).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide has a molecular weight of 364.45 g/mol, XLogP of 3.68, 8 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 45137891), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).