3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate

C22H19BrClN3O3 — CID 129127587

IUPAC3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C22H19BrClN3O3/c1-12(28)30-8-2-7-25-22(29)20-16-5-3-14(23)11-18(16)27-21(20)19-10-13-9-15(24)4-6-17(13)26-19/h3-6,9-11,26-27H,2,7-8H2,1H3,(H,25,29)
InChIKeyYWCNMJHQDWNHMD-UHFFFAOYSA-N
MW488.77 g/mol
LogP5.42
Rot. Bonds6

About 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate

3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate (PubChem CID 129127587) has the molecular formula C22H19BrClN3O3 and a molecular weight of 488.77 g/mol. Its IUPAC name is 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate.

Molecular Properties

Compound Name3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate
PubChem CID129127587
Molecular FormulaC22H19BrClN3O3
Molecular Weight488.77 g/mol
Exact Mass487.03
IUPAC Name3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate
SMILESCC(=O)OCCCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12
InChIInChI=1S/C22H19BrClN3O3/c1-12(28)30-8-2-7-25-22(29)20-16-5-3-14(23)11-18(16)27-21(20)19-10-13-9-15(24)4-6-17(13)26-19/h3-6,9-11,26-27H,2,7-8H2,1H3,(H,25,29)
InChIKeyYWCNMJHQDWNHMD-UHFFFAOYSA-N
XLogP5.42
TPSA86.98 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms30
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500488.77
LogP ≤ 55.42
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

6-bromo-N-[2-(tert-butylamino)ethyl]-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carboxamide
CID 129127234
6-bromo-2-(5-chloro-1H-indol-2-yl)-N-(2,2-dimethoxyethyl)-1H-indole-3-carboxamide
CID 129127157
6-bromo-2-(5-chloro-1H-indol-2-yl)-3-methyl-1H-indole
CID 129127438
5-chloro-N-(3-methoxypropyl)-1H-indole-2-carboxamide
CID 4897321
N-[1-[6-bromo-2-(6-chloro-1H-indol-2-yl)-1H-indol-3-yl]-2,2,2-trifluoroethylidene]hydroxylamine
CID 140937067
5-bromo-N-(3-propan-2-yloxypropyl)-1H-indole-2-carboxamide
CID 39983958
6-bromo-N-(4-methoxybutyl)-2-oxo-1H-quinoline-3-carboxamide
CID 110416375
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
5-chloro-N-[2-(2,2,2-trifluoroethoxy)ethyl]-1H-indole-2-carboxamide
CID 134002903
3-(5-chloro-2-methylphenyl)propyl acetate
CID 18984733
4-bromo-N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086005
3-[[4-(chloromethyl)benzoyl]amino]propyl acetate
CID 135152215

Frequently Asked Questions

What is the IUPAC name of 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate?
The IUPAC name of 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate (CID 129127587) is 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate.
What is the SMILES notation for 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate?
The canonical SMILES for 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate is CC(=O)OCCCNC(=O)c1c(-c2cc3cc(Cl)ccc3[nH]2)[nH]c2cc(Br)ccc12.
What is the InChIKey of 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate?
The InChIKey is YWCNMJHQDWNHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H19BrClN3O3/c1-12(28)30-8-2-7-25-22(29)20-16-5-3-14(23)11-18(16)27-21(20)19-10-13-9-15(24)4-6-17(13)26-19/h3-6,9-11,26-27H,2,7-8H2,1H3,(H,25,29).
What are the key properties of 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate?
3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate has a molecular weight of 488.77 g/mol, XLogP of 5.42, 6 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[[6-bromo-2-(5-chloro-1H-indol-2-yl)-1H-indole-3-carbonyl]amino]propyl acetate is sourced from PubChem (CID 129127587), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).