5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene

C36H36N6O5 — CID 161009608

IUPAC5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene
SMILESO=C(CCCN1CCC(O)CC1)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccccc3)c2)ccn1.O=C=Nc1ccccc1
InChIInChI=1S/C29H31N5O4.C7H5NO/c35-23-12-16-33(17-13-23)15-4-7-28(36)32-27-20-25(10-14-30-27)38-24-8-9-26-21(19-24)11-18-34(26)29(37)31-22-5-2-1-3-6-22;9-6-8-7-4-2-1-3-5-7/h1-3,5-6,8-11,14,18-20,23,35H,4,7,12-13,15-17H2,(H,31,37)(H,30,32,36);1-5H
InChIKeyTWYOXKCFHLYDDJ-UHFFFAOYSA-N
MW632.72 g/mol
LogP6.74
Rot. Bonds9

About 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene

5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene (PubChem CID 161009608) has the molecular formula C36H36N6O5 and a molecular weight of 632.72 g/mol. Its IUPAC name is 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene.

Molecular Properties

Compound Name5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene
PubChem CID161009608
Molecular FormulaC36H36N6O5
Molecular Weight632.72 g/mol
Exact Mass632.27
IUPAC Name5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene
SMILESO=C(CCCN1CCC(O)CC1)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccccc3)c2)ccn1.O=C=Nc1ccccc1
InChIInChI=1S/C29H31N5O4.C7H5NO/c35-23-12-16-33(17-13-23)15-4-7-28(36)32-27-20-25(10-14-30-27)38-24-8-9-26-21(19-24)11-18-34(26)29(37)31-22-5-2-1-3-6-22;9-6-8-7-4-2-1-3-5-7/h1-3,5-6,8-11,14,18-20,23,35H,4,7,12-13,15-17H2,(H,31,37)(H,30,32,36);1-5H
InChIKeyTWYOXKCFHLYDDJ-UHFFFAOYSA-N
XLogP6.74
TPSA138.15 Ų
H-Bond Donors3
H-Bond Acceptors9
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500632.72
LogP ≤ 56.74
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 109

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'isocyanate', 'substructure': 'N/A'}

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Related Compounds

N-[4-[1-(2-cyclopropylacetyl)indol-5-yl]oxy-2-pyridinyl]-3-(4-hydroxypiperidin-1-yl)propanamide
CID 58272968
5-[[2-[3-(4-hydroxypiperidin-1-yl)propylcarbamoylamino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 10344471
5-[[2-[(4-hydroxypiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]-N-(3-methylbutyl)indole-1-carboxamide
CID 10073189
1-(cyclopropylmethyl)-N-[4-[1-(2-phenylacetyl)indol-5-yl]oxy-2-pyridinyl]piperidine-4-carboxamide
CID 58272881
5-[[2-(cyclopropanecarbonylamino)-4-pyridinyl]oxy]-N-cyclopropylindole-1-carboxamide
CID 58930818
N-methyl-5-[[2-[(4-pyrrolidin-1-ylpiperidine-1-carbonyl)amino]-4-pyridinyl]oxy]indole-1-carboxamide
CID 10434497
N-methyl-5-[[2-(prop-2-enylcarbamoylamino)-4-pyridinyl]oxy]indole-1-carboxamide
CID 23072181
5-[(2-amino-4-pyridinyl)oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 70877308
5-[[2-[[(2R)-3-hydroxy-1-oxo-1-pyrrolidin-1-ylpropan-2-yl]carbamoylamino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 10457251
5-[[2-[(2-hydroxyethylamino)methyl]-4-pyridinyl]oxy]-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394192
5-[[2-[[(2S)-1-amino-4-methyl-1-oxopentan-2-yl]carbamoylamino]-4-pyridinyl]oxy]-N-methylindole-1-carboxamide
CID 10343072
5-[6-[(3-carbamoylpyrrolidin-1-yl)methyl]pyrimidin-4-yl]oxy-N-[3-(trifluoromethyl)phenyl]indole-1-carboxamide
CID 59394341

Frequently Asked Questions

What is the IUPAC name of 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene?
The IUPAC name of 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene (CID 161009608) is 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene.
What is the SMILES notation for 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene?
The canonical SMILES for 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene is O=C(CCCN1CCC(O)CC1)Nc1cc(Oc2ccc3c(ccn3C(=O)Nc3ccccc3)c2)ccn1.O=C=Nc1ccccc1.
What is the InChIKey of 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene?
The InChIKey is TWYOXKCFHLYDDJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H31N5O4.C7H5NO/c35-23-12-16-33(17-13-23)15-4-7-28(36)32-27-20-25(10-14-30-27)38-24-8-9-26-21(19-24)11-18-34(26)29(37)31-22-5-2-1-3-6-22;9-6-8-7-4-2-1-3-5-7/h1-3,5-6,8-11,14,18-20,23,35H,4,7,12-13,15-17H2,(H,31,37)(H,30,32,36);1-5H.
What are the key properties of 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene?
5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene has a molecular weight of 632.72 g/mol, XLogP of 6.74, 9 rotatable bonds, 3 hydrogen bond donors, and 9 hydrogen bond acceptors.
Where does this data come from?
All data for 5-[[2-[4-(4-hydroxypiperidin-1-yl)butanoylamino]-4-pyridinyl]oxy]-N-phenylindole-1-carboxamide;isocyanatobenzene is sourced from PubChem (CID 161009608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).