4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide

C21H18Cl2N4O — CID 44534616

IUPAC4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide
SMILESO=C(NCCCNc1ccc2ccccc2n1)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H18Cl2N4O/c22-14-10-16(23)15-12-19(26-18(15)11-14)21(28)25-9-3-8-24-20-7-6-13-4-1-2-5-17(13)27-20/h1-2,4-7,10-12,26H,3,8-9H2,(H,24,27)(H,25,28)
InChIKeyKOFMWNXBNGUSOK-UHFFFAOYSA-N
MW413.31 g/mol
LogP5.25
Rot. Bonds6

About 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide

4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide (PubChem CID 44534616) has the molecular formula C21H18Cl2N4O and a molecular weight of 413.31 g/mol. Its IUPAC name is 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide
PubChem CID44534616
Molecular FormulaC21H18Cl2N4O
Molecular Weight413.31 g/mol
Exact Mass412.09
IUPAC Name4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide
SMILESO=C(NCCCNc1ccc2ccccc2n1)c1cc2c(Cl)cc(Cl)cc2[nH]1
InChIInChI=1S/C21H18Cl2N4O/c22-14-10-16(23)15-12-19(26-18(15)11-14)21(28)25-9-3-8-24-20-7-6-13-4-1-2-5-17(13)27-20/h1-2,4-7,10-12,26H,3,8-9H2,(H,24,27)(H,25,28)
InChIKeyKOFMWNXBNGUSOK-UHFFFAOYSA-N
XLogP5.25
TPSA69.81 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms28
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500413.31
LogP ≤ 55.25
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

4-chloro-2-fluoro-N-[2-(quinolin-2-ylamino)ethyl]benzamide
CID 86975020
3-(quinolin-2-ylamino)propan-1-ol
CID 581988
6-chloro-N-(3-phenylpropyl)-1H-indole-2-carboxamide
CID 113207554
N-[3-(quinoline-2-carbonylamino)propyl]quinoline-2-carboxamide
CID 11603405
N-dodecylquinolin-2-amine
CID 160510159
N-[6-(quinoline-2-carbonylamino)hexyl]quinoline-2-carboxamide
CID 139197064
4-chloro-6-fluoro-N-(2-fluoroethyl)-1H-indole-2-carboxamide
CID 155963978
N-(6-hydroxyhexyl)-1H-indole-2-carboxamide
CID 11492630
N-(1H-benzimidazol-2-yl)-N'-(4,6-dichloro-1H-indol-2-yl)-N'-methylpropane-1,3-diamine
CID 70307845
N-[2-[(4-chlorobenzoyl)amino]ethyl]-1H-indole-2-carboxamide
CID 34999950
N-[3-(1H-benzimidazol-2-yl)propyl]-4-fluoro-1H-indole-2-carboxamide
CID 36806947
2-(2,6-dichlorophenyl)-N-quinolin-2-yl-3H-benzimidazole-5-carboxamide
CID 66965626

Frequently Asked Questions

What is the IUPAC name of 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide?
The IUPAC name of 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide (CID 44534616) is 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide?
The canonical SMILES for 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide is O=C(NCCCNc1ccc2ccccc2n1)c1cc2c(Cl)cc(Cl)cc2[nH]1.
What is the InChIKey of 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide?
The InChIKey is KOFMWNXBNGUSOK-UHFFFAOYSA-N. The full InChI is InChI=1S/C21H18Cl2N4O/c22-14-10-16(23)15-12-19(26-18(15)11-14)21(28)25-9-3-8-24-20-7-6-13-4-1-2-5-17(13)27-20/h1-2,4-7,10-12,26H,3,8-9H2,(H,24,27)(H,25,28).
What are the key properties of 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide?
4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide has a molecular weight of 413.31 g/mol, XLogP of 5.25, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 4,6-dichloro-N-[3-(quinolin-2-ylamino)propyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 44534616), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).