7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide

C17H22FN3O3S — CID 99932580

IUPAC7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C17H22FN3O3S/c1-11-13-6-3-7-14(18)16(13)20-15(11)17(22)19-9-12-5-4-8-21(10-12)25(2,23)24/h3,6-7,12,20H,4-5,8-10H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyPKKHVRQEHFESDX-LBPRGKRZSA-N
MW367.45 g/mol
LogP2.02
Rot. Bonds4

About 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide

7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide (PubChem CID 99932580) has the molecular formula C17H22FN3O3S and a molecular weight of 367.45 g/mol. Its IUPAC name is 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide
PubChem CID99932580
Molecular FormulaC17H22FN3O3S
Molecular Weight367.45 g/mol
Exact Mass367.14
IUPAC Name7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide
SMILESCc1c(C(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)[nH]c2c(F)cccc12
InChIInChI=1S/C17H22FN3O3S/c1-11-13-6-3-7-14(18)16(13)20-15(11)17(22)19-9-12-5-4-8-21(10-12)25(2,23)24/h3,6-7,12,20H,4-5,8-10H2,1-2H3,(H,19,22)/t12-/m0/s1
InChIKeyPKKHVRQEHFESDX-LBPRGKRZSA-N
XLogP2.02
TPSA82.27 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500367.45
LogP ≤ 52.02
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

3-fluoro-2-methyl-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 79612603
1-(3-fluorophenyl)-3-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]urea
CID 95154909
N-[[(3R)-1-methylsulfonylpiperidin-3-yl]methyl]-1,2,3,4-tetrahydroquinoline-8-carboxamide
CID 125157866
4-[(1-methylsulfonylpiperidin-3-yl)methylcarbamoyl]-1H-imidazole-5-carboxylic acid
CID 77078744
2-(2-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79613090
6-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-4-oxopyran-2-carboxamide
CID 125160476
N-[(1-methylsulfonylpiperidin-3-yl)methyl]-3-pyridin-4-ylbenzamide
CID 118787590
1-(3-fluorophenyl)-N-[(1-methylsulfonylpiperidin-3-yl)methyl]ethanamine
CID 79610680
N-[(4-chlorophenyl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79604875
N-[(5-methylfuran-2-yl)methyl]-1-(1-methylsulfonylpiperidin-3-yl)methanamine
CID 79610199
5-[[(3R)-1-methylsulfonylpyrrolidin-3-yl]methylcarbamoyl]thiophene-2-carboxylic acid
CID 129468254
3-bromo-4-fluoro-N-[(1-methylsulfonylpiperidin-3-yl)methyl]aniline
CID 104777744

Frequently Asked Questions

What is the IUPAC name of 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide?
The IUPAC name of 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide (CID 99932580) is 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide.
What is the SMILES notation for 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide?
The canonical SMILES for 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide is Cc1c(C(=O)NC[C@@H]2CCCN(S(C)(=O)=O)C2)[nH]c2c(F)cccc12.
What is the InChIKey of 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide?
The InChIKey is PKKHVRQEHFESDX-LBPRGKRZSA-N. The full InChI is InChI=1S/C17H22FN3O3S/c1-11-13-6-3-7-14(18)16(13)20-15(11)17(22)19-9-12-5-4-8-21(10-12)25(2,23)24/h3,6-7,12,20H,4-5,8-10H2,1-2H3,(H,19,22)/t12-/m0/s1.
What are the key properties of 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide?
7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide has a molecular weight of 367.45 g/mol, XLogP of 2.02, 4 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 7-fluoro-3-methyl-N-[[(3S)-1-methylsulfonylpiperidin-3-yl]methyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 99932580), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).