1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide

C31H40FN5O4S — CID 98276414

IUPAC1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C31H40FN5O4S/c1-22-20-25-21-26(8-9-28(25)37(22)31(39)24-6-7-24)42(40,41)36-13-10-23(11-14-36)30(38)33-12-15-34-16-18-35(19-17-34)29-5-3-2-4-27(29)32/h2-5,8-9,21-24H,6-7,10-20H2,1H3,(H,33,38)/t22-/m0/s1
InChIKeyUELKTAQYFBSOIT-QFIPXVFZSA-N
MW597.76 g/mol
LogP2.85
Rot. Bonds8

About 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide

1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide (PubChem CID 98276414) has the molecular formula C31H40FN5O4S and a molecular weight of 597.76 g/mol. Its IUPAC name is 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide.

Molecular Properties

Compound Name1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide
PubChem CID98276414
Molecular FormulaC31H40FN5O4S
Molecular Weight597.76 g/mol
Exact Mass597.28
IUPAC Name1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide
SMILESC[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1
InChIInChI=1S/C31H40FN5O4S/c1-22-20-25-21-26(8-9-28(25)37(22)31(39)24-6-7-24)42(40,41)36-13-10-23(11-14-36)30(38)33-12-15-34-16-18-35(19-17-34)29-5-3-2-4-27(29)32/h2-5,8-9,21-24H,6-7,10-20H2,1H3,(H,33,38)/t22-/m0/s1
InChIKeyUELKTAQYFBSOIT-QFIPXVFZSA-N
XLogP2.85
TPSA93.27 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms42
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500597.76
LogP ≤ 52.85
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20902125
1-(3,4-difluorophenyl)sulfonyl-N-[2-(4-phenylpiperazin-1-yl)ethyl]piperidine-4-carboxamide
CID 46410411
(2S)-N-[3-[4-(2-fluorophenyl)piperazin-1-yl]propyl]-2-methyl-1-propanoyl-2,3-dihydroindole-5-sulfonamide
CID 92660738
(3R)-1-[[(2R)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(2-phenylethyl)piperidine-3-carboxamide
CID 92688081
1-[[1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(furan-2-ylmethyl)piperidine-4-carboxamide
CID 20911735
cyclobutyl-[(2R)-2-methyl-5-(4-phenylpiperazin-1-yl)sulfonyl-2,3-dihydroindol-1-yl]methanone
CID 92742635
(3R)-N-benzyl-1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]piperidine-3-carboxamide
CID 92688098
1-[(1-acetyl-2-methyl-2,3-dihydroindol-5-yl)sulfonyl]-N-[(4-fluorophenyl)methyl]piperidine-4-carboxamide
CID 20901921
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3-methoxyphenyl)piperidine-4-carboxamide
CID 20902090
1-[[(2R)-1-(cyclobutanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[(4-ethoxyphenyl)methyl]piperidine-4-carboxamide
CID 92906308
(2S)-1-acetyl-N-[2-(azepan-1-yl)ethyl]-5-piperidin-1-ylsulfonyl-2,3-dihydroindole-2-carboxamide
CID 92710579
1-[[1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-(3,4,5-trimethoxyphenyl)piperidine-4-carboxamide
CID 46276217

Frequently Asked Questions

What is the IUPAC name of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide?
The IUPAC name of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide (CID 98276414) is 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide.
What is the SMILES notation for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide?
The canonical SMILES for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide is C[C@H]1Cc2cc(S(=O)(=O)N3CCC(C(=O)NCCN4CCN(c5ccccc5F)CC4)CC3)ccc2N1C(=O)C1CC1.
What is the InChIKey of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide?
The InChIKey is UELKTAQYFBSOIT-QFIPXVFZSA-N. The full InChI is InChI=1S/C31H40FN5O4S/c1-22-20-25-21-26(8-9-28(25)37(22)31(39)24-6-7-24)42(40,41)36-13-10-23(11-14-36)30(38)33-12-15-34-16-18-35(19-17-34)29-5-3-2-4-27(29)32/h2-5,8-9,21-24H,6-7,10-20H2,1H3,(H,33,38)/t22-/m0/s1.
What are the key properties of 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide?
1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide has a molecular weight of 597.76 g/mol, XLogP of 2.85, 8 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[[(2S)-1-(cyclopropanecarbonyl)-2-methyl-2,3-dihydroindol-5-yl]sulfonyl]-N-[2-[4-(2-fluorophenyl)piperazin-1-yl]ethyl]piperidine-4-carboxamide is sourced from PubChem (CID 98276414), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).