4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine

C23H18ClN5 — CID 162142925

IUPAC4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(Cl)c4)c3)c2c1
InChIInChI=1S/C23H18ClN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)
InChIKeyZKDXSTPVDAAJGY-UHFFFAOYSA-N
MW399.89 g/mol
LogP5.61
Rot. Bonds4

About 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine

4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine (PubChem CID 162142925) has the molecular formula C23H18ClN5 and a molecular weight of 399.89 g/mol. Its IUPAC name is 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine.

Molecular Properties

Compound Name4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine
PubChem CID162142925
Molecular FormulaC23H18ClN5
Molecular Weight399.89 g/mol
Exact Mass399.13
IUPAC Name4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine
SMILESNc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(Cl)c4)c3)c2c1
InChIInChI=1S/C23H18ClN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28)
InChIKeyZKDXSTPVDAAJGY-UHFFFAOYSA-N
XLogP5.61
TPSA68.76 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.89
LogP ≤ 55.61
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine?
The IUPAC name of 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine (CID 162142925) is 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine.
What is the SMILES notation for 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine?
The canonical SMILES for 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine is Nc1ccc2ncnc(Nc3ccc4c(ccn4Cc4cccc(Cl)c4)c3)c2c1.
What is the InChIKey of 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine?
The InChIKey is ZKDXSTPVDAAJGY-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H18ClN5/c24-17-3-1-2-15(10-17)13-29-9-8-16-11-19(5-7-22(16)29)28-23-20-12-18(25)4-6-21(20)26-14-27-23/h1-12,14H,13,25H2,(H,26,27,28).
What are the key properties of 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine?
4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine has a molecular weight of 399.89 g/mol, XLogP of 5.61, 4 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-N-[1-[(3-chlorophenyl)methyl]indol-5-yl]quinazoline-4,6-diamine is sourced from PubChem (CID 162142925), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).