1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one

C22H20Cl2N2O — CID 91516728

IUPAC1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one
SMILESCc1[nH]c2c(Cl)cccc2c1CCCCC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H20Cl2N2O/c1-13-16(17-6-4-7-18(24)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(23)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3
InChIKeyILMRGTCNFVSFET-UHFFFAOYSA-N
MW399.32 g/mol
LogP6.86
Rot. Bonds6

About 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one

1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one (PubChem CID 91516728) has the molecular formula C22H20Cl2N2O and a molecular weight of 399.32 g/mol. Its IUPAC name is 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one.

Molecular Properties

Compound Name1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one
PubChem CID91516728
Molecular FormulaC22H20Cl2N2O
Molecular Weight399.32 g/mol
Exact Mass398.10
IUPAC Name1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one
SMILESCc1[nH]c2c(Cl)cccc2c1CCCCC(=O)c1cc2cc(Cl)ccc2[nH]1
InChIInChI=1S/C22H20Cl2N2O/c1-13-16(17-6-4-7-18(24)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(23)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3
InChIKeyILMRGTCNFVSFET-UHFFFAOYSA-N
XLogP6.86
TPSA48.65 Ų
H-Bond Donors2
H-Bond Acceptors1
Rotatable Bonds6
Heavy Atoms27
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500399.32
LogP ≤ 56.86
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

1-(5-chloro-1H-indol-2-yl)heptan-1-one
CID 66777278
N-[2-(7-bromo-2-methyl-1H-indol-3-yl)ethyl]-5-chloro-1H-indole-2-carboxamide
CID 59173231
3-(3-chlorophenyl)-1-(5-fluoro-1H-indol-2-yl)propan-1-one
CID 58125929
5-chloro-1H-indole-2-carboxylic acid;ethane
CID 143173847
tert-butyl N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 102125235
[4-(5-chloro-1H-indole-2-carbonyl)piperazin-1-yl]-naphthalen-1-ylmethanone
CID 46579208
5-chloro-1H-indole-2-carboxylate
CID 6933350
5-chloro-N'-(2,6-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992565
6-chloro-3-(hydroxymethyl)-1H-quinolin-2-one;ethane;methane
CID 170632349
methyl 4-[(5-chloro-1H-indole-2-carbonyl)amino]butanoate
CID 134034219
5-chloro-N'-(2,3-difluorobenzoyl)-1H-indole-2-carbohydrazide
CID 59992512
(2-methyl-1,3-benzoxazol-7-yl) N-[2-(7-chloro-2-methyl-1H-indol-3-yl)ethyl]carbamate
CID 68621490

Frequently Asked Questions

What is the IUPAC name of 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one?
The IUPAC name of 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one (CID 91516728) is 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one.
What is the SMILES notation for 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one?
The canonical SMILES for 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one is Cc1[nH]c2c(Cl)cccc2c1CCCCC(=O)c1cc2cc(Cl)ccc2[nH]1.
What is the InChIKey of 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one?
The InChIKey is ILMRGTCNFVSFET-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H20Cl2N2O/c1-13-16(17-6-4-7-18(24)22(17)25-13)5-2-3-8-21(27)20-12-14-11-15(23)9-10-19(14)26-20/h4,6-7,9-12,25-26H,2-3,5,8H2,1H3.
What are the key properties of 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one?
1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one has a molecular weight of 399.32 g/mol, XLogP of 6.86, 6 rotatable bonds, 2 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(5-chloro-1H-indol-2-yl)-5-(7-chloro-2-methyl-1H-indol-3-yl)pentan-1-one is sourced from PubChem (CID 91516728), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).