1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one

C26H32N4O3S — CID 46633132

IUPAC1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCCCn1c(CCC(=O)N2c3ccccc3CC2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H32N4O3S/c1-3-14-29-24-11-10-21(34(32,33)28-15-6-7-16-28)18-22(24)27-25(29)12-13-26(31)30-19(2)17-20-8-4-5-9-23(20)30/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3
InChIKeyAYAUPBMJNAEIMC-UHFFFAOYSA-N
MW480.63 g/mol
LogP4.14
Rot. Bonds7

About 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one

1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one (PubChem CID 46633132) has the molecular formula C26H32N4O3S and a molecular weight of 480.63 g/mol. Its IUPAC name is 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one.

Molecular Properties

Compound Name1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
PubChem CID46633132
Molecular FormulaC26H32N4O3S
Molecular Weight480.63 g/mol
Exact Mass480.22
IUPAC Name1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one
SMILESCCCn1c(CCC(=O)N2c3ccccc3CC2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21
InChIInChI=1S/C26H32N4O3S/c1-3-14-29-24-11-10-21(34(32,33)28-15-6-7-16-28)18-22(24)27-25(29)12-13-26(31)30-19(2)17-20-8-4-5-9-23(20)30/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3
InChIKeyAYAUPBMJNAEIMC-UHFFFAOYSA-N
XLogP4.14
TPSA75.51 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.63
LogP ≤ 54.14
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Related Compounds

N,N-diethyl-1-methyl-2-[3-(2-methyl-2,3-dihydroindol-1-yl)-3-oxopropyl]benzimidazole-5-sulfonamide
CID 43007561
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N-(2-ethylphenyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 37337471
N-naphthalen-2-yl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 24638965
3-(2-methoxy-5-pyrrolidin-1-ylsulfonylphenyl)-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 133199873
3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(5,6,7,8-tetrahydronaphthalen-1-yl)propanamide
CID 24655585
N-[(1S)-1-(2-hydroxyphenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 25330750
N-(3-phenylprop-2-ynyl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
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N'-[3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanoyl]pyridine-2-carbohydrazide
CID 26533642
N-methyl-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)-N-(pyridin-4-ylmethyl)propanamide
CID 55634488
N-(4-methyl-1,3-thiazol-2-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
CID 16580086
N-[2-(4-fluorophenyl)ethyl]-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propanamide
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Frequently Asked Questions

What is the IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The IUPAC name of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one (CID 46633132) is 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one.
What is the SMILES notation for 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The canonical SMILES for 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one is CCCn1c(CCC(=O)N2c3ccccc3CC2C)nc2cc(S(=O)(=O)N3CCCC3)ccc21.
What is the InChIKey of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
The InChIKey is AYAUPBMJNAEIMC-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H32N4O3S/c1-3-14-29-24-11-10-21(34(32,33)28-15-6-7-16-28)18-22(24)27-25(29)12-13-26(31)30-19(2)17-20-8-4-5-9-23(20)30/h4-5,8-11,18-19H,3,6-7,12-17H2,1-2H3.
What are the key properties of 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one?
1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one has a molecular weight of 480.63 g/mol, XLogP of 4.14, 7 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(2-methyl-2,3-dihydroindol-1-yl)-3-(1-propyl-5-pyrrolidin-1-ylsulfonylbenzimidazol-2-yl)propan-1-one is sourced from PubChem (CID 46633132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).