N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide

C28H35FN4O2 — CID 59600126

IUPACN-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(CCN2CCCCCC2)CC1)c1cc2c(Oc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C28H35FN4O2/c29-21-8-10-23(11-9-21)35-27-7-5-6-25-24(27)20-26(31-25)28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34)
InChIKeyAVOOQKUVFCMMKZ-UHFFFAOYSA-N
MW478.61 g/mol
LogP5.17
Rot. Bonds7

About N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide

N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide (PubChem CID 59600126) has the molecular formula C28H35FN4O2 and a molecular weight of 478.61 g/mol. Its IUPAC name is N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide
PubChem CID59600126
Molecular FormulaC28H35FN4O2
Molecular Weight478.61 g/mol
Exact Mass478.27
IUPAC NameN-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide
SMILESO=C(NC1CCN(CCN2CCCCCC2)CC1)c1cc2c(Oc3ccc(F)cc3)cccc2[nH]1
InChIInChI=1S/C28H35FN4O2/c29-21-8-10-23(11-9-21)35-27-7-5-6-25-24(27)20-26(31-25)28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34)
InChIKeyAVOOQKUVFCMMKZ-UHFFFAOYSA-N
XLogP5.17
TPSA60.60 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500478.61
LogP ≤ 55.17
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(3,5-difluorophenoxy)-1H-indole-2-carboxamide
CID 59600234
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
[4-(4-fluorophenoxy)-1H-indol-2-yl] N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]carbamate
CID 69028939
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2-methylpropoxy)-1H-indole-2-carboxamide
CID 11442047
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(2,4-dimethoxyphenyl)-1H-indole-2-carboxamide
CID 59600225
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-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(6-methoxy-3-pyridinyl)-1H-indole-2-carboxamide;4-(4-ethoxyphenyl)-N-[1-(2-piperidin-1-ylethyl)piperidin-4-yl]-1H-indole-2-carboxamide
CID 159363735
N-[1-[2-(4-hydroxypiperidin-1-yl)ethyl]piperidin-4-yl]-4-(4-methoxyphenyl)-1H-indole-2-carboxamide
CID 59600252
N-cyclohexyl-4-methoxy-1H-indole-2-carboxamide
CID 110848909
N-[1-(2-amino-2-oxoethyl)piperidin-4-yl]-4-fluoro-1H-indole-2-carboxamide
CID 56807656
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 N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide?
The IUPAC name of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide (CID 59600126) is N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide.
What is the SMILES notation for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide?
The canonical SMILES for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide is O=C(NC1CCN(CCN2CCCCCC2)CC1)c1cc2c(Oc3ccc(F)cc3)cccc2[nH]1.
What is the InChIKey of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide?
The InChIKey is AVOOQKUVFCMMKZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C28H35FN4O2/c29-21-8-10-23(11-9-21)35-27-7-5-6-25-24(27)20-26(31-25)28(34)30-22-12-16-33(17-13-22)19-18-32-14-3-1-2-4-15-32/h5-11,20,22,31H,1-4,12-19H2,(H,30,34).
What are the key properties of N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide?
N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide has a molecular weight of 478.61 g/mol, XLogP of 5.17, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for N-[1-[2-(azepan-1-yl)ethyl]piperidin-4-yl]-4-(4-fluorophenoxy)-1H-indole-2-carboxamide is sourced from PubChem (CID 59600126), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).