1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

About 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (PubChem CID 143773629) has the molecular formula C28H25ClN6O2S and a molecular weight of 545.07 g/mol. Its IUPAC name is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

Molecular Properties

Compound Name	1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
PubChem CID	143773629
Molecular Formula	C28H25ClN6O2S
Molecular Weight	545.07 g/mol
Exact Mass	544.14
IUPAC Name	1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide
SMILES	CNCc1cccc(SNC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1
InChI	InChI=1S/C28H25ClN6O2S/c1-31-15-17-4-2-5-20(12-17)38-34-28(37)26-25(21-6-3-10-33-27(21)36)22-14-19(29)7-8-23(22)35(26)16-18-9-11-32-24(30)13-18/h2-14,31H,15-16H2,1H3,(H2,30,32)(H,33,36)(H,34,37)
InChIKey	GNMKSCUQIHNMNR-UHFFFAOYSA-N
XLogP	4.83
TPSA	117.83 Å²
H-Bond Donors	4
H-Bond Acceptors	7
Rotatable Bonds	8
Heavy Atoms	38
Complexity	—

Lipinski Rule of Five

1 violation

Rule	Value
MW ≤ 500	545.07
LogP ≤ 5	4.83
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The IUPAC name of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide (CID 143773629) is 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide.

What is the SMILES notation for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The canonical SMILES for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is CNCc1cccc(SNC(=O)c2c(-c3ccc[nH]c3=O)c3cc(Cl)ccc3n2Cc2ccnc(N)c2)c1.

What is the InChIKey of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

The InChIKey is GNMKSCUQIHNMNR-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H25ClN6O2S/c1-31-15-17-4-2-5-20(12-17)38-34-28(37)26-25(21-6-3-10-33-27(21)36)22-14-19(29)7-8-23(22)35(26)16-18-9-11-32-24(30)13-18/h2-14,31H,15-16H2,1H3,(H2,30,32)(H,33,36)(H,34,37).

What are the key properties of 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide?

1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide has a molecular weight of 545.07 g/mol, XLogP of 4.83, 8 rotatable bonds, 4 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for 1-[(2-amino-4-pyridinyl)methyl]-5-chloro-N-[3-(methylaminomethyl)phenyl]sulfanyl-3-(2-oxo-1H-pyridin-3-yl)indole-2-carboxamide is sourced from PubChem (CID 143773629), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).