2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

C39H43ClFN5O4 — CID 162435308

IUPAC2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1Cl
InChIInChI=1S/C39H43ClFN5O4/c1-24(2)15-18-49-35-8-6-5-7-30(35)29-11-9-27(19-32(29)40)38(47)45-16-13-26(14-17-45)21-46-22-34(43-44-46)36-31-20-28(41)10-12-33(31)42-37(36)39(48)50-23-25(3)4/h5-12,19-20,22,24-26,42H,13-18,21,23H2,1-4H3
InChIKeyLPBMEEVZSWVNGJ-UHFFFAOYSA-N
MW700.26 g/mol
LogP8.68
Rot. Bonds12

About 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate

2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (PubChem CID 162435308) has the molecular formula C39H43ClFN5O4 and a molecular weight of 700.26 g/mol. Its IUPAC name is 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.

Molecular Properties

Compound Name2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
PubChem CID162435308
Molecular FormulaC39H43ClFN5O4
Molecular Weight700.26 g/mol
Exact Mass699.30
IUPAC Name2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
SMILESCC(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1Cl
InChIInChI=1S/C39H43ClFN5O4/c1-24(2)15-18-49-35-8-6-5-7-30(35)29-11-9-27(19-32(29)40)38(47)45-16-13-26(14-17-45)21-46-22-34(43-44-46)36-31-20-28(41)10-12-33(31)42-37(36)39(48)50-23-25(3)4/h5-12,19-20,22,24-26,42H,13-18,21,23H2,1-4H3
InChIKeyLPBMEEVZSWVNGJ-UHFFFAOYSA-N
XLogP8.68
TPSA102.34 Ų
H-Bond Donors1
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms50
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500700.26
LogP ≤ 58.68
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 107

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Related Compounds

2-methylpropyl 3-[1-[[1-(2,3-dihydro-1-benzofuran-6-ylsulfonyl)piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate
CID 162435148
2-methylpropyl 5-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435386
ethyl 5-fluoro-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435124
5-chloro-3-[1-[[1-[2-(4-ethyl-N-sulfinoanilino)ethyl]piperidin-4-yl]methyl]triazol-4-yl]-2-(2-methylpropoxycarbonyl)-1H-indole
CID 175393754
5-fluoro-N-(3-methylbutyl)-3-[1-[[1-[2-[(4-propan-2-ylphenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxamide
CID 162435354
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-3-fluoro-4-(2-fluoro-6-hydroxyphenyl)benzenesulfonamide
CID 162435508
ethyl 6-chloro-3-[1-[[1-[2-[(4-chlorophenyl)sulfonylamino]ethyl]piperidin-4-yl]methyl]triazol-4-yl]-1H-indole-2-carboxylate
CID 162435280
(4-aminopiperidin-1-yl)-[3-methoxy-4-(3-methylbutoxy)phenyl]methanone;hydrochloride
CID 119376011
N-[2-[4-[[4-(2-acetyl-5-fluoro-1H-indol-3-yl)triazol-1-yl]methyl]piperidin-1-yl]ethyl]-4-[2-(hydroxymethyl)-6-(trifluoromethyl)phenyl]benzenesulfonamide
CID 169040954
1-[3-bromo-4-(3-methylbutoxy)benzoyl]piperidine-4-carboxylic acid
CID 54793738
[3-(dimethylamino)phenyl]-[4-[[4-(1-hydroxyethyl)triazol-1-yl]methyl]piperidin-1-yl]methanone
CID 45220142
[(1R,5R)-6-(cyclopropylmethyl)-3,6-diazabicyclo[3.2.2]nonan-3-yl]-(5-fluoro-3-methyl-1H-indol-2-yl)methanone
CID 70757953

Frequently Asked Questions

What is the IUPAC name of 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The IUPAC name of 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate (CID 162435308) is 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate.
What is the SMILES notation for 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The canonical SMILES for 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is CC(C)CCOc1ccccc1-c1ccc(C(=O)N2CCC(Cn3cc(-c4c(C(=O)OCC(C)C)[nH]c5ccc(F)cc45)nn3)CC2)cc1Cl.
What is the InChIKey of 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
The InChIKey is LPBMEEVZSWVNGJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C39H43ClFN5O4/c1-24(2)15-18-49-35-8-6-5-7-30(35)29-11-9-27(19-32(29)40)38(47)45-16-13-26(14-17-45)21-46-22-34(43-44-46)36-31-20-28(41)10-12-33(31)42-37(36)39(48)50-23-25(3)4/h5-12,19-20,22,24-26,42H,13-18,21,23H2,1-4H3.
What are the key properties of 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate?
2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate has a molecular weight of 700.26 g/mol, XLogP of 8.68, 12 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methylpropyl 3-[1-[[1-[3-chloro-4-[2-(3-methylbutoxy)phenyl]benzoyl]piperidin-4-yl]methyl]triazol-4-yl]-5-fluoro-1H-indole-2-carboxylate is sourced from PubChem (CID 162435308), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).