N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide

C24H18ClN5O — CID 71462428

IUPACN-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1ccccn1
InChIInChI=1S/C24H18ClN5O/c25-16-10-18-17-12-22(27-13-15-6-2-1-3-7-15)28-14-21(17)29-23(18)20(11-16)30-24(31)19-8-4-5-9-26-19/h1-12,14,29H,13H2,(H,27,28)(H,30,31)
InChIKeyNZRJQPJRTDPLML-UHFFFAOYSA-N
MW427.90 g/mol
LogP5.63
Rot. Bonds5

About N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide

N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide (PubChem CID 71462428) has the molecular formula C24H18ClN5O and a molecular weight of 427.90 g/mol. Its IUPAC name is N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide.

Molecular Properties

Compound NameN-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide
PubChem CID71462428
Molecular FormulaC24H18ClN5O
Molecular Weight427.90 g/mol
Exact Mass427.12
IUPAC NameN-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide
SMILESO=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1ccccn1
InChIInChI=1S/C24H18ClN5O/c25-16-10-18-17-12-22(27-13-15-6-2-1-3-7-15)28-14-21(17)29-23(18)20(11-16)30-24(31)19-8-4-5-9-26-19/h1-12,14,29H,13H2,(H,27,28)(H,30,31)
InChIKeyNZRJQPJRTDPLML-UHFFFAOYSA-N
XLogP5.63
TPSA82.70 Ų
H-Bond Donors3
H-Bond Acceptors4
Rotatable Bonds5
Heavy Atoms31
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500427.90
LogP ≤ 55.63
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide?
The IUPAC name of N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide (CID 71462428) is N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide.
What is the SMILES notation for N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide?
The canonical SMILES for N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide is O=C(Nc1cc(Cl)cc2c1[nH]c1cnc(NCc3ccccc3)cc12)c1ccccn1.
What is the InChIKey of N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide?
The InChIKey is NZRJQPJRTDPLML-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H18ClN5O/c25-16-10-18-17-12-22(27-13-15-6-2-1-3-7-15)28-14-21(17)29-23(18)20(11-16)30-24(31)19-8-4-5-9-26-19/h1-12,14,29H,13H2,(H,27,28)(H,30,31).
What are the key properties of N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide?
N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide has a molecular weight of 427.90 g/mol, XLogP of 5.63, 5 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[3-(benzylamino)-6-chloro-9H-pyrido[3,4-b]indol-8-yl]pyridine-2-carboxamide is sourced from PubChem (CID 71462428), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).