methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate

C25H29FN6O3 — CID 176811132

IUPACmethyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c([C@H]3CCN(C)C3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1
InChIInChI=1S/C25H29FN6O3/c1-30-9-5-17(14-30)18-12-19(23(26)24-20(18)13-21(28-24)25(34)35-2)16-4-3-8-31(15-16)22(33)6-10-32-11-7-27-29-32/h4,7,11-13,17,28H,3,5-6,8-10,14-15H2,1-2H3/t17-/m0/s1
InChIKeyZTPOGKPVQLJAPM-KRWDZBQOSA-N
MW480.54 g/mol
LogP2.81
Rot. Bonds6

About methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate

methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate (PubChem CID 176811132) has the molecular formula C25H29FN6O3 and a molecular weight of 480.54 g/mol. Its IUPAC name is methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate.

Molecular Properties

Compound Namemethyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate
PubChem CID176811132
Molecular FormulaC25H29FN6O3
Molecular Weight480.54 g/mol
Exact Mass480.23
IUPAC Namemethyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate
SMILESCOC(=O)c1cc2c([C@H]3CCN(C)C3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1
InChIInChI=1S/C25H29FN6O3/c1-30-9-5-17(14-30)18-12-19(23(26)24-20(18)13-21(28-24)25(34)35-2)16-4-3-8-31(15-16)22(33)6-10-32-11-7-27-29-32/h4,7,11-13,17,28H,3,5-6,8-10,14-15H2,1-2H3/t17-/m0/s1
InChIKeyZTPOGKPVQLJAPM-KRWDZBQOSA-N
XLogP2.81
TPSA96.35 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500480.54
LogP ≤ 52.81
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

Analyze methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate with MolForge

Explore ADMET properties, 3D molecular structure, drug-likeness score, and discover similar compounds using our AI-powered platform.

Launch Full Analysis

Frequently Asked Questions

What is the IUPAC name of methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate?
The IUPAC name of methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate (CID 176811132) is methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate.
What is the SMILES notation for methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate?
The canonical SMILES for methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate is COC(=O)c1cc2c([C@H]3CCN(C)C3)cc(C3=CCCN(C(=O)CCn4ccnn4)C3)c(F)c2[nH]1.
What is the InChIKey of methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate?
The InChIKey is ZTPOGKPVQLJAPM-KRWDZBQOSA-N. The full InChI is InChI=1S/C25H29FN6O3/c1-30-9-5-17(14-30)18-12-19(23(26)24-20(18)13-21(28-24)25(34)35-2)16-4-3-8-31(15-16)22(33)6-10-32-11-7-27-29-32/h4,7,11-13,17,28H,3,5-6,8-10,14-15H2,1-2H3/t17-/m0/s1.
What are the key properties of methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate?
methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate has a molecular weight of 480.54 g/mol, XLogP of 2.81, 6 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 7-fluoro-4-[(3R)-1-methylpyrrolidin-3-yl]-6-[1-[3-(triazol-1-yl)propanoyl]-3,6-dihydro-2H-pyridin-5-yl]-1H-indole-2-carboxylate is sourced from PubChem (CID 176811132), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).