4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide

C28H42N4O4 — CID 59600242

IUPAC4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCC5CCC5)cccc4[nH]3)CC2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C28H42N4O4/c1-18-14-32(16-25(33)27(18)34)19(2)15-31-11-9-21(10-12-31)29-28(35)24-13-22-23(30-24)7-4-8-26(22)36-17-20-5-3-6-20/h4,7-8,13,18-21,25,27,30,33-34H,3,5-6,9-12,14-17H2,1-2H3,(H,29,35)/t18-,19-,25-,27+/m0/s1
InChIKeyCBIKOGUDVOUAMC-SFDUFSHASA-N
MW498.67 g/mol
LogP2.60
Rot. Bonds8

About 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide

4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide (PubChem CID 59600242) has the molecular formula C28H42N4O4 and a molecular weight of 498.67 g/mol. Its IUPAC name is 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide.

Molecular Properties

Compound Name4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
PubChem CID59600242
Molecular FormulaC28H42N4O4
Molecular Weight498.67 g/mol
Exact Mass498.32
IUPAC Name4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide
SMILESC[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCC5CCC5)cccc4[nH]3)CC2)C[C@H](O)[C@@H]1O
InChIInChI=1S/C28H42N4O4/c1-18-14-32(16-25(33)27(18)34)19(2)15-31-11-9-21(10-12-31)29-28(35)24-13-22-23(30-24)7-4-8-26(22)36-17-20-5-3-6-20/h4,7-8,13,18-21,25,27,30,33-34H,3,5-6,9-12,14-17H2,1-2H3,(H,29,35)/t18-,19-,25-,27+/m0/s1
InChIKeyCBIKOGUDVOUAMC-SFDUFSHASA-N
XLogP2.60
TPSA101.06 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds8
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500498.67
LogP ≤ 52.60
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

Analyze 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide with MolForge

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Related Compounds

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
4-(cyclopentylmethoxy)-N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 59600191
N-[1-[2-(8-azabicyclo[3.2.1]octan-8-yl)ethyl]piperidin-4-yl]-4-(cyclobutylmethoxy)-1H-indole-2-carboxamide
CID 143088228
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
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
CID 11442047
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-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
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-(4-fluorophenoxy)-1H-indole-2-carboxamide
CID 59600126
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3,5-difluorophenoxy)-1H-indole-2-carboxamide
CID 59600234
ethyl 4-(cyclobutylmethoxy)-1H-indole-2-carboxylate
CID 66841782
4-[(4-fluoro-1-benzofuran-3-yl)methoxy]-N-[1-[(2S)-2-methyl-5-piperidin-1-ylpentyl]piperidin-4-yl]-1H-indole-2-carboxamide
CID 70947640

Frequently Asked Questions

What is the IUPAC name of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The IUPAC name of 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) is 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide.
What is the SMILES notation for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The canonical SMILES for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide is C[C@H]1CN([C@@H](C)CN2CCC(NC(=O)c3cc4c(OCC5CCC5)cccc4[nH]3)CC2)C[C@H](O)[C@@H]1O.
What is the InChIKey of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
The InChIKey is CBIKOGUDVOUAMC-SFDUFSHASA-N. The full InChI is InChI=1S/C28H42N4O4/c1-18-14-32(16-25(33)27(18)34)19(2)15-31-11-9-21(10-12-31)29-28(35)24-13-22-23(30-24)7-4-8-26(22)36-17-20-5-3-6-20/h4,7-8,13,18-21,25,27,30,33-34H,3,5-6,9-12,14-17H2,1-2H3,(H,29,35)/t18-,19-,25-,27+/m0/s1.
What are the key properties of 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide?
4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide has a molecular weight of 498.67 g/mol, XLogP of 2.60, 8 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 4-(cyclobutylmethoxy)-N-[1-[(2S)-2-[(3S,4R,5S)-3,4-dihydroxy-5-methylpiperidin-1-yl]propyl]piperidin-4-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 59600242), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).