3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide

C26H34N4O4S — CID 59003351

IUPAC3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
SMILESCNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCOC)CC4)c3c2)c1
InChIInChI=1S/C26H34N4O4S/c1-28-16-18-5-3-6-20(13-18)21-14-22-24(17-29-25(22)23(15-21)26(27)31)19-7-9-30(10-8-19)35(32,33)12-4-11-34-2/h3,5-6,13-15,17,19,28-29H,4,7-12,16H2,1-2H3,(H2,27,31)
InChIKeyRNEKLUJSMBDEAU-UHFFFAOYSA-N
MW498.65 g/mol
LogP3.20
Rot. Bonds10

About 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide

3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide (PubChem CID 59003351) has the molecular formula C26H34N4O4S and a molecular weight of 498.65 g/mol. Its IUPAC name is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide.

Molecular Properties

Compound Name3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
PubChem CID59003351
Molecular FormulaC26H34N4O4S
Molecular Weight498.65 g/mol
Exact Mass498.23
IUPAC Name3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide
SMILESCNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCOC)CC4)c3c2)c1
InChIInChI=1S/C26H34N4O4S/c1-28-16-18-5-3-6-20(13-18)21-14-22-24(17-29-25(22)23(15-21)26(27)31)19-7-9-30(10-8-19)35(32,33)12-4-11-34-2/h3,5-6,13-15,17,19,28-29H,4,7-12,16H2,1-2H3,(H2,27,31)
InChIKeyRNEKLUJSMBDEAU-UHFFFAOYSA-N
XLogP3.20
TPSA117.52 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds10
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.65
LogP ≤ 53.20
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(3-ethylphenyl)-3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 59003287
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-thiophen-2-yl-1H-indole-7-carboxamide
CID 59003292
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-[(octanoylamino)methyl]phenyl]-1H-indole-7-carboxamide
CID 66722824
5-[3-[[[(2S)-2-hydroxypropyl]amino]methyl]phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11512621
5-[3-(hydroxymethyl)phenyl]-3-[1-(3-pyrrolidin-1-ylpropylsulfonyl)piperidin-4-yl]-1H-indole-7-carboxamide
CID 11613367
3-[1-[3-(3-hydroxyphenoxy)propylsulfonyl]piperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 68791641
5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
CID 143389644
3-[1-(2-methoxyethylsulfonyl)piperidin-4-yl]-5-(2-propan-2-yl-1,3-dihydroisoindol-5-yl)-1H-indole-7-carboxamide
CID 46892521
5-[3-(3-cyclopentyl-3-oxopropyl)phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 58081088
3-[1-(6-methyl-4-propan-2-ylheptyl)sulfonylpiperidin-4-yl]-5-phenyl-1H-indole-7-carboxamide
CID 143205422

Frequently Asked Questions

What is the IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide?
The IUPAC name of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide (CID 59003351) is 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide.
What is the SMILES notation for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide?
The canonical SMILES for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide is CNCc1cccc(-c2cc(C(N)=O)c3[nH]cc(C4CCN(S(=O)(=O)CCCOC)CC4)c3c2)c1.
What is the InChIKey of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide?
The InChIKey is RNEKLUJSMBDEAU-UHFFFAOYSA-N. The full InChI is InChI=1S/C26H34N4O4S/c1-28-16-18-5-3-6-20(13-18)21-14-22-24(17-29-25(22)23(15-21)26(27)31)19-7-9-30(10-8-19)35(32,33)12-4-11-34-2/h3,5-6,13-15,17,19,28-29H,4,7-12,16H2,1-2H3,(H2,27,31).
What are the key properties of 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide?
3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide has a molecular weight of 498.65 g/mol, XLogP of 3.20, 10 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 3-[1-(3-methoxypropylsulfonyl)piperidin-4-yl]-5-[3-(methylaminomethyl)phenyl]-1H-indole-7-carboxamide is sourced from PubChem (CID 59003351), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).