5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide

C25H31FN4O — CID 71221093

IUPAC5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
SMILESCCC(C)NCc1cc(F)cc(-c2cc(C(N)=O)c3[nH]cc(C4CCNCC4)c3c2)c1
InChIInChI=1S/C25H31FN4O/c1-3-15(2)29-13-16-8-18(10-20(26)9-16)19-11-21-23(17-4-6-28-7-5-17)14-30-24(21)22(12-19)25(27)31/h8-12,14-15,17,28-30H,3-7,13H2,1-2H3,(H2,27,31)
InChIKeyOKQDOYWWJWUJIF-UHFFFAOYSA-N
MW422.55 g/mol
LogP4.43
Rot. Bonds7

About 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide

5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide (PubChem CID 71221093) has the molecular formula C25H31FN4O and a molecular weight of 422.55 g/mol. Its IUPAC name is 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide.

Molecular Properties

Compound Name5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
PubChem CID71221093
Molecular FormulaC25H31FN4O
Molecular Weight422.55 g/mol
Exact Mass422.25
IUPAC Name5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
SMILESCCC(C)NCc1cc(F)cc(-c2cc(C(N)=O)c3[nH]cc(C4CCNCC4)c3c2)c1
InChIInChI=1S/C25H31FN4O/c1-3-15(2)29-13-16-8-18(10-20(26)9-16)19-11-21-23(17-4-6-28-7-5-17)14-30-24(21)22(12-19)25(27)31/h8-12,14-15,17,28-30H,3-7,13H2,1-2H3,(H2,27,31)
InChIKeyOKQDOYWWJWUJIF-UHFFFAOYSA-N
XLogP4.43
TPSA82.94 Ų
H-Bond Donors4
H-Bond Acceptors3
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500422.55
LogP ≤ 54.43
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 103

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Related Compounds

5-[3-[[[(2S)-3,3-dimethylbutan-2-yl]amino]methyl]-5-fluorophenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42630247
5-[3-fluoro-5-[[(5-methylfuran-2-yl)methylamino]methyl]phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 71220927
5-[3-[[[(2R)-butan-2-yl]amino]methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide;2,2-difluoropropanoic acid
CID 143389644
ethanethiol;5-[3-(hydroxymethyl)phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 143079375
5-[5-[(butan-2-ylamino)methyl]thiophen-3-yl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 42628905
3-(1-ethylsulfonylpiperidin-2-yl)-5-[3-fluoro-5-[[[(2S)-2-methylbutyl]amino]methyl]phenyl]-1H-indole-7-carboxamide
CID 142693435
3-(1-ethylsulfinylpiperidin-4-yl)-5-[3-fluoro-5-[[[(2S)-oxolan-2-yl]methylamino]methyl]phenyl]-1H-indole-7-carboxamide
CID 71220970
3-(1-ethylsulfonylpiperidin-4-yl)-5-[4-[[[(2R)-1-hydroxypropan-2-yl]amino]methyl]phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66722744
5-[5-[(2,2-dimethylpropylamino)methyl]-2-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 71221095
3-(1-ethylsulfonylpiperidin-4-yl)-5-[3-fluoro-5-(piperidin-1-ylmethyl)phenyl]-1H-indole-7-carboxamide;2,2,2-trifluoroacetic acid
CID 66723397
5-[3-[(3,3-dimethylbutan-2-ylamino)methyl]phenyl]-3-(1-ethylsulfonylpiperidin-4-yl)-1H-indole-7-carboxamide
CID 74830292
5-[2-fluoro-5-[(3-methoxypropylamino)methyl]phenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide
CID 71221045

Frequently Asked Questions

What is the IUPAC name of 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The IUPAC name of 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide (CID 71221093) is 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide.
What is the SMILES notation for 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The canonical SMILES for 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide is CCC(C)NCc1cc(F)cc(-c2cc(C(N)=O)c3[nH]cc(C4CCNCC4)c3c2)c1.
What is the InChIKey of 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
The InChIKey is OKQDOYWWJWUJIF-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H31FN4O/c1-3-15(2)29-13-16-8-18(10-20(26)9-16)19-11-21-23(17-4-6-28-7-5-17)14-30-24(21)22(12-19)25(27)31/h8-12,14-15,17,28-30H,3-7,13H2,1-2H3,(H2,27,31).
What are the key properties of 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide?
5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide has a molecular weight of 422.55 g/mol, XLogP of 4.43, 7 rotatable bonds, 4 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[3-[(butan-2-ylamino)methyl]-5-fluorophenyl]-3-piperidin-4-yl-1H-indole-7-carboxamide is sourced from PubChem (CID 71221093), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).