6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine

C24H18ClN3O — CID 71457033

IUPAC6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESClc1ccc2[nH]c3cnc(NCc4cccc(Oc5ccccc5)c4)cc3c2c1
InChIInChI=1S/C24H18ClN3O/c25-17-9-10-22-20(12-17)21-13-24(27-15-23(21)28-22)26-14-16-5-4-8-19(11-16)29-18-6-2-1-3-7-18/h1-13,15,28H,14H2,(H,26,27)
InChIKeyFAJZZKPQCBRTLQ-UHFFFAOYSA-N
MW399.88 g/mol
LogP6.77
Rot. Bonds5

About 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine

6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine (PubChem CID 71457033) has the molecular formula C24H18ClN3O and a molecular weight of 399.88 g/mol. Its IUPAC name is 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine.

Molecular Properties

Compound Name6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
PubChem CID71457033
Molecular FormulaC24H18ClN3O
Molecular Weight399.88 g/mol
Exact Mass399.11
IUPAC Name6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine
SMILESClc1ccc2[nH]c3cnc(NCc4cccc(Oc5ccccc5)c4)cc3c2c1
InChIInChI=1S/C24H18ClN3O/c25-17-9-10-22-20(12-17)21-13-24(27-15-23(21)28-22)26-14-16-5-4-8-19(11-16)29-18-6-2-1-3-7-18/h1-13,15,28H,14H2,(H,26,27)
InChIKeyFAJZZKPQCBRTLQ-UHFFFAOYSA-N
XLogP6.77
TPSA49.94 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.88
LogP ≤ 56.77
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Frequently Asked Questions

What is the IUPAC name of 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine?
The IUPAC name of 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine (CID 71457033) is 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine.
What is the SMILES notation for 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine?
The canonical SMILES for 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine is Clc1ccc2[nH]c3cnc(NCc4cccc(Oc5ccccc5)c4)cc3c2c1.
What is the InChIKey of 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine?
The InChIKey is FAJZZKPQCBRTLQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN3O/c25-17-9-10-22-20(12-17)21-13-24(27-15-23(21)28-22)26-14-16-5-4-8-19(11-16)29-18-6-2-1-3-7-18/h1-13,15,28H,14H2,(H,26,27).
What are the key properties of 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine?
6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine has a molecular weight of 399.88 g/mol, XLogP of 6.77, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 6-chloro-N-[(3-phenoxyphenyl)methyl]-9H-pyrido[3,4-b]indol-3-amine is sourced from PubChem (CID 71457033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).