3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide

C28H31FN6O3 — CID 177172037

IUPAC3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N(C)C)cc2c(F)c(C3CCCN(C(=O)CCn4ccnn4)C3)[nH]c12
InChIInChI=1S/C28H31FN6O3/c1-33(2)28(37)19-15-21(20-8-4-5-9-23(20)38-3)27-22(16-19)25(29)26(31-27)18-7-6-12-34(17-18)24(36)10-13-35-14-11-30-32-35/h4-5,8-9,11,14-16,18,31H,6-7,10,12-13,17H2,1-3H3
InChIKeyQVSVLPGDMIVGEP-UHFFFAOYSA-N
MW518.59 g/mol
LogP4.07
Rot. Bonds7

About 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide

3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide (PubChem CID 177172037) has the molecular formula C28H31FN6O3 and a molecular weight of 518.59 g/mol. Its IUPAC name is 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide.

Molecular Properties

Compound Name3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide
PubChem CID177172037
Molecular FormulaC28H31FN6O3
Molecular Weight518.59 g/mol
Exact Mass518.24
IUPAC Name3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide
SMILESCOc1ccccc1-c1cc(C(=O)N(C)C)cc2c(F)c(C3CCCN(C(=O)CCn4ccnn4)C3)[nH]c12
InChIInChI=1S/C28H31FN6O3/c1-33(2)28(37)19-15-21(20-8-4-5-9-23(20)38-3)27-22(16-19)25(29)26(31-27)18-7-6-12-34(17-18)24(36)10-13-35-14-11-30-32-35/h4-5,8-9,11,14-16,18,31H,6-7,10,12-13,17H2,1-3H3
InChIKeyQVSVLPGDMIVGEP-UHFFFAOYSA-N
XLogP4.07
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds7
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500518.59
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

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Related Compounds

8-(2-methoxyphenyl)-N,N-dimethyl-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]naphthalene-2-carboxamide
CID 176815285
(3R)-1-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]pyrrolidine-3-carboxamide
CID 177172192
6-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]-3,5,7,8-tetrahydropyrido[4,3-d]pyrimidin-4-one
CID 177172004
1-[5-[2-[4-(ethylamino)piperidine-1-carbonyl]-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171860
1-[5-[2-(2-azabicyclo[3.1.0]hexane-2-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171308
1-[5-[7-fluoro-4-(2-methoxyphenyl)-2-(4-pyrazol-1-ylpiperidine-1-carbonyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177171344
N-[1-[[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indol-2-yl]methyl]piperidin-4-yl]acetamide
CID 177170382
1-[5-[2-(4-tert-butylpiperazine-1-carbonyl)-7-fluoro-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177169963
3-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1H-quinolin-2-one
CID 177170793
6-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]-1-methylpyridin-2-one
CID 177172217
2-[4-[7-fluoro-4-(2-methoxyphenyl)-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carbonyl]piperazin-1-yl]benzonitrile
CID 177170902
1-[5-[7-fluoro-2-[4-[(2S)-2-hydroxybutyl]piperazine-1-carbonyl]-4-(2-methoxyphenyl)-1H-indol-6-yl]-3,6-dihydro-2H-pyridin-1-yl]-3-(triazol-1-yl)propan-1-one
CID 177170863

Frequently Asked Questions

What is the IUPAC name of 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide?
The IUPAC name of 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide (CID 177172037) is 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide.
What is the SMILES notation for 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide?
The canonical SMILES for 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide is COc1ccccc1-c1cc(C(=O)N(C)C)cc2c(F)c(C3CCCN(C(=O)CCn4ccnn4)C3)[nH]c12.
What is the InChIKey of 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide?
The InChIKey is QVSVLPGDMIVGEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H31FN6O3/c1-33(2)28(37)19-15-21(20-8-4-5-9-23(20)38-3)27-22(16-19)25(29)26(31-27)18-7-6-12-34(17-18)24(36)10-13-35-14-11-30-32-35/h4-5,8-9,11,14-16,18,31H,6-7,10,12-13,17H2,1-3H3.
What are the key properties of 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide?
3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide has a molecular weight of 518.59 g/mol, XLogP of 4.07, 7 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 3-fluoro-7-(2-methoxyphenyl)-N,N-dimethyl-2-[1-[3-(triazol-1-yl)propanoyl]piperidin-3-yl]-1H-indole-5-carboxamide is sourced from PubChem (CID 177172037), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).