N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide

C31H30N4O4 — CID 130313023

IUPACN-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(C(O)NCCc2ccncc2)cc1OCCc1ccc(O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H30N4O4/c36-25-8-5-21(6-9-25)14-18-39-29-20-24(30(37)33-17-13-22-11-15-32-16-12-22)7-10-27(29)35-31(38)28-19-23-3-1-2-4-26(23)34-28/h1-12,15-16,19-20,30,33-34,36-37H,13-14,17-18H2,(H,35,38)
InChIKeyVWPWEHRZCWCQJV-UHFFFAOYSA-N
MW522.61 g/mol
LogP4.97
Rot. Bonds11

About N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide

N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide (PubChem CID 130313023) has the molecular formula C31H30N4O4 and a molecular weight of 522.61 g/mol. Its IUPAC name is N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide.

Molecular Properties

Compound NameN-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide
PubChem CID130313023
Molecular FormulaC31H30N4O4
Molecular Weight522.61 g/mol
Exact Mass522.23
IUPAC NameN-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide
SMILESO=C(Nc1ccc(C(O)NCCc2ccncc2)cc1OCCc1ccc(O)cc1)c1cc2ccccc2[nH]1
InChIInChI=1S/C31H30N4O4/c36-25-8-5-21(6-9-25)14-18-39-29-20-24(30(37)33-17-13-22-11-15-32-16-12-22)7-10-27(29)35-31(38)28-19-23-3-1-2-4-26(23)34-28/h1-12,15-16,19-20,30,33-34,36-37H,13-14,17-18H2,(H,35,38)
InChIKeyVWPWEHRZCWCQJV-UHFFFAOYSA-N
XLogP4.97
TPSA119.50 Ų
H-Bond Donors5
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms39
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500522.61
LogP ≤ 54.97
H-Bond Donors ≤ 55
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}

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Related Compounds

N-[2-(2-phenylethoxy)phenyl]-1H-indole-2-carboxamide
CID 55675130
N-(2-propoxyphenyl)-1H-indole-2-carboxamide
CID 51145976
N-[2-(difluoromethoxy)phenyl]-1H-indole-2-carboxamide
CID 51145679
N'-(2-phenylethyl)-1H-indole-2-carbohydrazide
CID 155552578
N-[2-(1H-indole-2-carbonylamino)ethyl]-N'-(pyridin-4-ylmethyl)oxamide
CID 29135128
N-(2-pyridin-3-ylethyl)-1H-indole-2-carboxamide
CID 46921183
N-[[4-[(3-amino-4-pyridinyl)carbamoyl]phenyl]methyl]-1H-indole-2-carboxamide
CID 71476191
N-pyrazin-2-yl-1H-indole-2-carboxamide
CID 43422742
[4-(1H-indole-2-carbonylamino)-3-methoxyphenyl] acetate
CID 160532757
5-fluoro-2-(1H-indole-2-carbonylamino)benzoic acid
CID 43823307
N-[2-(2,2-difluoroethoxy)ethyl]-1H-indole-2-carboxamide
CID 103082568
N-[2-(4-hydroxyphenyl)ethyl]-2-[4-(1H-indole-2-carbonyl)piperazin-1-yl]-2-oxoacetamide
CID 71946894

Frequently Asked Questions

What is the IUPAC name of N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide?
The IUPAC name of N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide (CID 130313023) is N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide.
What is the SMILES notation for N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide?
The canonical SMILES for N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide is O=C(Nc1ccc(C(O)NCCc2ccncc2)cc1OCCc1ccc(O)cc1)c1cc2ccccc2[nH]1.
What is the InChIKey of N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide?
The InChIKey is VWPWEHRZCWCQJV-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H30N4O4/c36-25-8-5-21(6-9-25)14-18-39-29-20-24(30(37)33-17-13-22-11-15-32-16-12-22)7-10-27(29)35-31(38)28-19-23-3-1-2-4-26(23)34-28/h1-12,15-16,19-20,30,33-34,36-37H,13-14,17-18H2,(H,35,38).
What are the key properties of N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide?
N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide has a molecular weight of 522.61 g/mol, XLogP of 4.97, 11 rotatable bonds, 5 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[2-(4-hydroxyphenyl)ethoxy]-4-[hydroxy-(2-pyridin-4-ylethylamino)methyl]phenyl]-1H-indole-2-carboxamide is sourced from PubChem (CID 130313023), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).