N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide

C22H26N4O3 — CID 45138934

IUPACN-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCCCCCC(=O)Nc3ccccc3N)c[nH]c12
InChIInChI=1S/C22H26N4O3/c1-29-19-11-7-8-15-16(14-25-21(15)19)22(28)24-13-6-2-3-12-20(27)26-18-10-5-4-9-17(18)23/h4-5,7-11,14,25H,2-3,6,12-13,23H2,1H3,(H,24,28)(H,26,27)
InChIKeySXQSGBIZTDJPQF-UHFFFAOYSA-N
MW394.48 g/mol
LogP3.69
Rot. Bonds9

About N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide

N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide (PubChem CID 45138934) has the molecular formula C22H26N4O3 and a molecular weight of 394.48 g/mol. Its IUPAC name is N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide.

Molecular Properties

Compound NameN-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide
PubChem CID45138934
Molecular FormulaC22H26N4O3
Molecular Weight394.48 g/mol
Exact Mass394.20
IUPAC NameN-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide
SMILESCOc1cccc2c(C(=O)NCCCCCC(=O)Nc3ccccc3N)c[nH]c12
InChIInChI=1S/C22H26N4O3/c1-29-19-11-7-8-15-16(14-25-21(15)19)22(28)24-13-6-2-3-12-20(27)26-18-10-5-4-9-17(18)23/h4-5,7-11,14,25H,2-3,6,12-13,23H2,1H3,(H,24,28)(H,26,27)
InChIKeySXQSGBIZTDJPQF-UHFFFAOYSA-N
XLogP3.69
TPSA109.24 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.48
LogP ≤ 53.69
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

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]-7-methoxy-1H-indole-3-carboxamide?
The IUPAC name of N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide (CID 45138934) is N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide.
What is the SMILES notation for N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide?
The canonical SMILES for N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide is COc1cccc2c(C(=O)NCCCCCC(=O)Nc3ccccc3N)c[nH]c12.
What is the InChIKey of N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide?
The InChIKey is SXQSGBIZTDJPQF-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H26N4O3/c1-29-19-11-7-8-15-16(14-25-21(15)19)22(28)24-13-6-2-3-12-20(27)26-18-10-5-4-9-17(18)23/h4-5,7-11,14,25H,2-3,6,12-13,23H2,1H3,(H,24,28)(H,26,27).
What are the key properties of N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide?
N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide has a molecular weight of 394.48 g/mol, XLogP of 3.69, 9 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[6-(2-aminoanilino)-6-oxohexyl]-7-methoxy-1H-indole-3-carboxamide is sourced from PubChem (CID 45138934), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).