6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile

C32H33N5O — CID 123505937

IUPAC6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile
SMILESCCCCC(CC)Oc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1N
InChIInChI=1S/C32H33N5O/c1-3-5-11-26(4-2)38-31-18-29-27(17-28(31)34)32(24(19-33)20-35-29)36-25-12-13-30-23(16-25)14-15-37(30)21-22-9-7-6-8-10-22/h6-10,12-18,20,26H,3-5,11,21,34H2,1-2H3,(H,35,36)
InChIKeyNZGSGQVDYRKALU-UHFFFAOYSA-N
MW503.65 g/mol
LogP7.78
Rot. Bonds10

About 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile

6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile (PubChem CID 123505937) has the molecular formula C32H33N5O and a molecular weight of 503.65 g/mol. Its IUPAC name is 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile.

Molecular Properties

Compound Name6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile
PubChem CID123505937
Molecular FormulaC32H33N5O
Molecular Weight503.65 g/mol
Exact Mass503.27
IUPAC Name6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile
SMILESCCCCC(CC)Oc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1N
InChIInChI=1S/C32H33N5O/c1-3-5-11-26(4-2)38-31-18-29-27(17-28(31)34)32(24(19-33)20-35-29)36-25-12-13-30-23(16-25)14-15-37(30)21-22-9-7-6-8-10-22/h6-10,12-18,20,26H,3-5,11,21,34H2,1-2H3,(H,35,36)
InChIKeyNZGSGQVDYRKALU-UHFFFAOYSA-N
XLogP7.78
TPSA88.89 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500503.65
LogP ≤ 57.78
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile?
The IUPAC name of 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile (CID 123505937) is 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile.
What is the SMILES notation for 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile?
The canonical SMILES for 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile is CCCCC(CC)Oc1cc2ncc(C#N)c(Nc3ccc4c(ccn4Cc4ccccc4)c3)c2cc1N.
What is the InChIKey of 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile?
The InChIKey is NZGSGQVDYRKALU-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H33N5O/c1-3-5-11-26(4-2)38-31-18-29-27(17-28(31)34)32(24(19-33)20-35-29)36-25-12-13-30-23(16-25)14-15-37(30)21-22-9-7-6-8-10-22/h6-10,12-18,20,26H,3-5,11,21,34H2,1-2H3,(H,35,36).
What are the key properties of 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile?
6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile has a molecular weight of 503.65 g/mol, XLogP of 7.78, 10 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 6-amino-4-[(1-benzylindol-5-yl)amino]-7-heptan-3-yloxyquinoline-3-carbonitrile is sourced from PubChem (CID 123505937), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).