3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

C35H42FN5O4S — CID 68791295

IUPAC3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOCCN4CCN(Cc5ccc(F)cc5)CC4)CC3)c[nH]c12
InChIInChI=1S/C35H42FN5O4S/c36-30-8-6-26(7-9-30)25-40-16-14-39(15-17-40)18-19-45-20-21-46(43,44)41-12-10-28(11-13-41)33-24-38-34-31(33)22-29(23-32(34)35(37)42)27-4-2-1-3-5-27/h1-9,22-24,28,38H,10-21,25H2,(H2,37,42)
InChIKeyGRRYTQYWUZQUGF-UHFFFAOYSA-N
MW647.82 g/mol
LogP4.42
Rot. Bonds12

About 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide

3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (PubChem CID 68791295) has the molecular formula C35H42FN5O4S and a molecular weight of 647.82 g/mol. Its IUPAC name is 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
PubChem CID68791295
Molecular FormulaC35H42FN5O4S
Molecular Weight647.82 g/mol
Exact Mass647.29
IUPAC Name3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
SMILESNC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOCCN4CCN(Cc5ccc(F)cc5)CC4)CC3)c[nH]c12
InChIInChI=1S/C35H42FN5O4S/c36-30-8-6-26(7-9-30)25-40-16-14-39(15-17-40)18-19-45-20-21-46(43,44)41-12-10-28(11-13-41)33-24-38-34-31(33)22-29(23-32(34)35(37)42)27-4-2-1-3-5-27/h1-9,22-24,28,38H,10-21,25H2,(H2,37,42)
InChIKeyGRRYTQYWUZQUGF-UHFFFAOYSA-N
XLogP4.42
TPSA111.97 Ų
H-Bond Donors2
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms46
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500647.82
LogP ≤ 54.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-[1-[2-[[(2S)-5-oxopyrrolidin-2-yl]methoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791098
3-[1-(2-ethoxyethyl-methylidene-oxo-λ6-sulfanyl)piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 143205438
3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791641
5-[3-(hydroxymethyl)phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11613367
3-[1-(2,4-difluorophenyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 69144056
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723397
3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 143205422
5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287
3-[1-[3-(4-hydroxypiperidin-1-yl)propylsulfonyl]piperidin-4-yl]-5-thiophen-3-yl-1H-indole-7-carboxamide
CID 59003332
3-(1-ethylsulfonylpiperidin-4-yl)-5-(4-fluoro-2-methylphenyl)-1H-indole-7-carboxamide
CID 11154979
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-[(3-morpholin-4-ylpropylamino)methyl]phenyl]-1H-indole-7-carboxamide
CID 68790663
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
CID 59003351

Frequently Asked Questions

What is the IUPAC name of 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide (CID 68791295) is 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is NC(=O)c1cc(-c2ccccc2)cc2c(C3CCN(S(=O)(=O)CCOCCN4CCN(Cc5ccc(F)cc5)CC4)CC3)c[nH]c12.
What is the InChIKey of 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
The InChIKey is GRRYTQYWUZQUGF-UHFFFAOYSA-N. The full InChI is InChI=1S/C35H42FN5O4S/c36-30-8-6-26(7-9-30)25-40-16-14-39(15-17-40)18-19-45-20-21-46(43,44)41-12-10-28(11-13-41)33-24-38-34-31(33)22-29(23-32(34)35(37)42)27-4-2-1-3-5-27/h1-9,22-24,28,38H,10-21,25H2,(H2,37,42).
What are the key properties of 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide?
3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide has a molecular weight of 647.82 g/mol, XLogP of 4.42, 12 rotatable bonds, 2 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-[2-[2-[4-[(4-fluorophenyl)methyl]piperazin-1-yl]ethoxy]ethylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide is sourced from PubChem (CID 68791295), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).