4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid

C41H55N5O6 — CID 158124989

IUPAC4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid
SMILESC[C@@H](CN1CCC(NC(=O)c2cc3c(OCC4CCC4)cccc3[nH]2)CC1)N1CCC(O)CC1.O=C(O)c1cc2c(OCC3CCC3)cccc2[nH]1
InChIInChI=1S/C27H40N4O3.C14H15NO3/c1-19(31-14-10-22(32)11-15-31)17-30-12-8-21(9-13-30)28-27(33)25-16-23-24(29-25)6-3-7-26(23)34-18-20-4-2-5-20;16-14(17)12-7-10-11(15-12)5-2-6-13(10)18-8-9-3-1-4-9/h3,6-7,16,19-22,29,32H,2,4-5,8-15,17-18H2,1H3,(H,28,33);2,5-7,9,15H,1,3-4,8H2,(H,16,17)/t19-;/m0./s1
InChIKeyFSBFITGGWAWKEV-FYZYNONXSA-N
MW713.92 g/mol
LogP6.43
Rot. Bonds12

About 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid

4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid (PubChem CID 158124989) has the molecular formula C41H55N5O6 and a molecular weight of 713.92 g/mol. Its IUPAC name is 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid.

Molecular Properties

Compound Name4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid
PubChem CID158124989
Molecular FormulaC41H55N5O6
Molecular Weight713.92 g/mol
Exact Mass713.42
IUPAC Name4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid
SMILESC[C@@H](CN1CCC(NC(=O)c2cc3c(OCC4CCC4)cccc3[nH]2)CC1)N1CCC(O)CC1.O=C(O)c1cc2c(OCC3CCC3)cccc2[nH]1
InChIInChI=1S/C27H40N4O3.C14H15NO3/c1-19(31-14-10-22(32)11-15-31)17-30-12-8-21(9-13-30)28-27(33)25-16-23-24(29-25)6-3-7-26(23)34-18-20-4-2-5-20;16-14(17)12-7-10-11(15-12)5-2-6-13(10)18-8-9-3-1-4-9/h3,6-7,16,19-22,29,32H,2,4-5,8-15,17-18H2,1H3,(H,28,33);2,5-7,9,15H,1,3-4,8H2,(H,16,17)/t19-;/m0./s1
InChIKeyFSBFITGGWAWKEV-FYZYNONXSA-N
XLogP6.43
TPSA143.15 Ų
H-Bond Donors5
H-Bond Acceptors7
Rotatable Bonds12
Heavy Atoms52
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500713.92
LogP ≤ 56.43
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 107

Analyze 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid with MolForge

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Related Compounds

4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 59600242
4-(cyclopentylmethoxy)-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 59600191
4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11365284
N-[1-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-4-yl]-4-(cyclobutylmethoxy)-1H-indole-2-carboxamide
CID 143088228
4-[(4,6-difluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 11227228
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
CID 11442047
N-[1-[2-(3,4-dihydroxypiperidin-1-yl)propyl]piperidin-4-yl]-4-[(5-fluoro-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 66841835
1-[2-(4-aminopiperidin-1-yl)ethyl]piperidin-4-ol;4-(2-methylpropoxy)-1H-indole-2-carboxylic acid
CID 172763054
4-(3-fluorophenoxy)-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(4-fluorophenoxy)-1H-indole-2-carboxylic acid
CID 160521933
N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-[(7-methoxy-1-benzofuran-3-yl)methoxy]-1H-indole-2-carboxamide
CID 11157522
N-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
[4-[(5,6-dimethyl-1-benzofuran-3-yl)methoxy]-1H-indol-2-yl] N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]carbamate
CID 69028140

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid?
The IUPAC name of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid (CID 158124989) is 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid.
What is the SMILES notation for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid?
The canonical SMILES for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid is C[C@@H](CN1CCC(NC(=O)c2cc3c(OCC4CCC4)cccc3[nH]2)CC1)N1CCC(O)CC1.O=C(O)c1cc2c(OCC3CCC3)cccc2[nH]1.
What is the InChIKey of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid?
The InChIKey is FSBFITGGWAWKEV-FYZYNONXSA-N. The full InChI is InChI=1S/C27H40N4O3.C14H15NO3/c1-19(31-14-10-22(32)11-15-31)17-30-12-8-21(9-13-30)28-27(33)25-16-23-24(29-25)6-3-7-26(23)34-18-20-4-2-5-20;16-14(17)12-7-10-11(15-12)5-2-6-13(10)18-8-9-3-1-4-9/h3,6-7,16,19-22,29,32H,2,4-5,8-15,17-18H2,1H3,(H,28,33);2,5-7,9,15H,1,3-4,8H2,(H,16,17)/t19-;/m0./s1.
What are the key properties of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid?
4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid has a molecular weight of 713.92 g/mol, XLogP of 6.43, 12 rotatable bonds, 5 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-(4-hydroxypiperidin-1-yl)propyl]piperidin-4-yl]-1H-indole-2-carboxamide;4-(cyclobutylmethoxy)-1H-indole-2-carboxylic acid is sourced from PubChem (CID 158124989), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).