[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

C23H25BrClN3O3S — CID 15987810

IUPAC[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1
InChIInChI=1S/C23H25BrClN3O3S/c1-15-2-5-19(25)14-20(15)26-8-10-27(11-9-26)32(30,31)21-13-18(24)12-17-6-7-28(22(17)21)23(29)16-3-4-16/h2,5,12-14,16H,3-4,6-11H2,1H3
InChIKeyUKXYZAHHDQRDHO-UHFFFAOYSA-N
MW538.90 g/mol
LogP4.22
Rot. Bonds4

About [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone

[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (PubChem CID 15987810) has the molecular formula C23H25BrClN3O3S and a molecular weight of 538.90 g/mol. Its IUPAC name is [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.

Molecular Properties

Compound Name[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
PubChem CID15987810
Molecular FormulaC23H25BrClN3O3S
Molecular Weight538.90 g/mol
Exact Mass537.05
IUPAC Name[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
SMILESCc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1
InChIInChI=1S/C23H25BrClN3O3S/c1-15-2-5-19(25)14-20(15)26-8-10-27(11-9-26)32(30,31)21-13-18(24)12-17-6-7-28(22(17)21)23(29)16-3-4-16/h2,5,12-14,16H,3-4,6-11H2,1H3
InChIKeyUKXYZAHHDQRDHO-UHFFFAOYSA-N
XLogP4.22
TPSA60.93 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms32
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500538.90
LogP ≤ 54.22
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Related Compounds

[5-bromo-7-[3-methyl-4-(4-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone
CID 15987827
5-bromo-1-(cyclopropanecarbonyl)-N,N-diethyl-2,3-dihydroindole-7-sulfonamide
CID 4571342
1-acetyl-5-bromo-N-(5-chloro-2-methylphenyl)-2,3-dihydroindole-7-sulfonamide
CID 15992883
5-bromo-1-(cyclopropanecarbonyl)-N-[(4-methylphenyl)methyl]-2,3-dihydroindole-7-sulfonamide
CID 15987799
1-[(1-acetyl-5-bromo-2,3-dihydroindol-7-yl)sulfonyl]-N-(2,5-dimethylphenyl)-N-methylpiperidine-4-carboxamide
CID 15988989
5-bromo-1-(cyclopropanecarbonyl)-N,N-dipropyl-2,3-dihydroindole-7-sulfonamide
CID 4176326
cyclopropyl-(5-methyl-6-piperidin-1-ylsulfonyl-2,3-dihydroindol-1-yl)methanone
CID 50846731
cyclobutyl-[5-[4-(2,5-dimethylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 20853258
[4-(5-chloro-2-methylphenyl)piperazin-1-yl]-(1-methylpiperidin-4-yl)methanone
CID 99817362
1-[5-bromo-7-(4-piperidin-1-ylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 3324791
1-[(5-bromo-1-propanoyl-2,3-dihydroindol-7-yl)sulfonyl]-N-(4-methoxyphenyl)piperidine-4-carboxamide
CID 4274945
1-[5-bromo-7-(3,5-dimethylpiperidin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]propan-1-one
CID 4276095

Frequently Asked Questions

What is the IUPAC name of [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The IUPAC name of [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone (CID 15987810) is [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone.
What is the SMILES notation for [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The canonical SMILES for [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is Cc1ccc(Cl)cc1N1CCN(S(=O)(=O)c2cc(Br)cc3c2N(C(=O)C2CC2)CC3)CC1.
What is the InChIKey of [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
The InChIKey is UKXYZAHHDQRDHO-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25BrClN3O3S/c1-15-2-5-19(25)14-20(15)26-8-10-27(11-9-26)32(30,31)21-13-18(24)12-17-6-7-28(22(17)21)23(29)16-3-4-16/h2,5,12-14,16H,3-4,6-11H2,1H3.
What are the key properties of [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone?
[5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone has a molecular weight of 538.90 g/mol, XLogP of 4.22, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [5-bromo-7-[4-(5-chloro-2-methylphenyl)piperazin-1-yl]sulfonyl-2,3-dihydroindol-1-yl]-cyclopropylmethanone is sourced from PubChem (CID 15987810), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).