methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate

C32H40FN3O4 — CID 176811448

IUPACmethyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)OC)cc2c(F)c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C32H40FN3O4/c1-7-26-23(13-10-19(2)34-26)24-15-22(30(37)39-6)16-25-27(33)28(36(29(24)25)17-20-11-12-20)21-9-8-14-35(18-21)31(38)40-32(3,4)5/h10,13,15-16,20-21H,7-9,11-12,14,17-18H2,1-6H3/t21-/m1/s1
InChIKeyXLOXQGMUAYIDRT-OAQYLSRUSA-N
MW549.69 g/mol
LogP7.02
Rot. Bonds6

About methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate

methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate (PubChem CID 176811448) has the molecular formula C32H40FN3O4 and a molecular weight of 549.69 g/mol. Its IUPAC name is methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate.

Molecular Properties

Compound Namemethyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate
PubChem CID176811448
Molecular FormulaC32H40FN3O4
Molecular Weight549.69 g/mol
Exact Mass549.30
IUPAC Namemethyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate
SMILESCCc1nc(C)ccc1-c1cc(C(=O)OC)cc2c(F)c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12
InChIInChI=1S/C32H40FN3O4/c1-7-26-23(13-10-19(2)34-26)24-15-22(30(37)39-6)16-25-27(33)28(36(29(24)25)17-20-11-12-20)21-9-8-14-35(18-21)31(38)40-32(3,4)5/h10,13,15-16,20-21H,7-9,11-12,14,17-18H2,1-6H3/t21-/m1/s1
InChIKeyXLOXQGMUAYIDRT-OAQYLSRUSA-N
XLogP7.02
TPSA73.66 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds6
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500549.69
LogP ≤ 57.02
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
CID 176811536
1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylic acid
CID 177171895
methyl 1-(cyclopropylmethyl)-3-fluoro-2-[(3S)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-7-(4,4,5,5-tetramethyl-1,3,2-dioxaborolan-2-yl)indole-5-carboxylate
CID 176811540
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-5-(1-methyl-4,6-dihydropyrrolo[3,4-d]pyrazole-5-carbonyl)indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811829
tert-butyl (3R)-3-(2,6-difluoro-4-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 178074096
tert-butyl 5-[1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-5-[4-(4-fluoro-2-methoxyphenyl)piperazine-1-carbonyl]indol-2-yl]-3,6-dihydro-2H-pyridine-1-carboxylate
CID 176811483
tert-butyl 4-(3-fluoro-5-methoxycarbonylphenyl)piperidine-1-carboxylate
CID 91123600
tert-butyl 3-[[(2,6-dimethyl-3-pyridinyl)amino]methyl]piperidine-1-carboxylate
CID 103759258
methyl 2-[1-(cyclopropylmethyl)pyrrolo[2,3-b]pyridin-2-yl]-7-methoxy-1-[[1-[(2-methylpropan-2-yl)oxycarbonyl]pyrrolidin-3-yl]methyl]benzimidazole-5-carboxylate
CID 175121707
tert-butyl 3-(2-methyl-4-pyridinyl)piperidine-1-carboxylate
CID 135135280
tert-butyl (3R)-3-(4-methoxycarbonyl-3-methylphenyl)piperidine-1-carboxylate
CID 176562810
methyl 7-(2-methoxy-4,6-dimethylphenyl)-2-[1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]-1,8-naphthyridine-4-carboxylate
CID 171085704

Frequently Asked Questions

What is the IUPAC name of methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate?
The IUPAC name of methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate (CID 176811448) is methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate.
What is the SMILES notation for methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate?
The canonical SMILES for methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate is CCc1nc(C)ccc1-c1cc(C(=O)OC)cc2c(F)c([C@@H]3CCCN(C(=O)OC(C)(C)C)C3)n(CC3CC3)c12.
What is the InChIKey of methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate?
The InChIKey is XLOXQGMUAYIDRT-OAQYLSRUSA-N. The full InChI is InChI=1S/C32H40FN3O4/c1-7-26-23(13-10-19(2)34-26)24-15-22(30(37)39-6)16-25-27(33)28(36(29(24)25)17-20-11-12-20)21-9-8-14-35(18-21)31(38)40-32(3,4)5/h10,13,15-16,20-21H,7-9,11-12,14,17-18H2,1-6H3/t21-/m1/s1.
What are the key properties of methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate?
methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate has a molecular weight of 549.69 g/mol, XLogP of 7.02, 6 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 1-(cyclopropylmethyl)-7-(2-ethyl-6-methyl-3-pyridinyl)-3-fluoro-2-[(3R)-1-[(2-methylpropan-2-yl)oxycarbonyl]piperidin-3-yl]indole-5-carboxylate is sourced from PubChem (CID 176811448), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).