N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide

C31H26N2O3 — CID 4835102

IUPACN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2c3ccccc3Oc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H26N2O3/c1-35-21-16-14-20(15-17-21)25(26-19-32-27-11-5-2-8-22(26)27)18-33-31(34)30-23-9-3-6-12-28(23)36-29-13-7-4-10-24(29)30/h2-17,19,25,30,32H,18H2,1H3,(H,33,34)
InChIKeyISMQWHPQKHBPCP-UHFFFAOYSA-N
MW474.56 g/mol
LogP6.36
Rot. Bonds6

About N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide

N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide (PubChem CID 4835102) has the molecular formula C31H26N2O3 and a molecular weight of 474.56 g/mol. Its IUPAC name is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide.

Molecular Properties

Compound NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
PubChem CID4835102
Molecular FormulaC31H26N2O3
Molecular Weight474.56 g/mol
Exact Mass474.19
IUPAC NameN-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide
SMILESCOc1ccc(C(CNC(=O)C2c3ccccc3Oc3ccccc32)c2c[nH]c3ccccc23)cc1
InChIInChI=1S/C31H26N2O3/c1-35-21-16-14-20(15-17-21)25(26-19-32-27-11-5-2-8-22(26)27)18-33-31(34)30-23-9-3-6-12-28(23)36-29-13-7-4-10-24(29)30/h2-17,19,25,30,32H,18H2,1H3,(H,33,34)
InChIKeyISMQWHPQKHBPCP-UHFFFAOYSA-N
XLogP6.36
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds6
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500474.56
LogP ≤ 56.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

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2-(dipropylamino)-N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]acetamide
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Frequently Asked Questions

What is the IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide?
The IUPAC name of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide (CID 4835102) is N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide.
What is the SMILES notation for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide?
The canonical SMILES for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide is COc1ccc(C(CNC(=O)C2c3ccccc3Oc3ccccc32)c2c[nH]c3ccccc23)cc1.
What is the InChIKey of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide?
The InChIKey is ISMQWHPQKHBPCP-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26N2O3/c1-35-21-16-14-20(15-17-21)25(26-19-32-27-11-5-2-8-22(26)27)18-33-31(34)30-23-9-3-6-12-28(23)36-29-13-7-4-10-24(29)30/h2-17,19,25,30,32H,18H2,1H3,(H,33,34).
What are the key properties of N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide?
N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide has a molecular weight of 474.56 g/mol, XLogP of 6.36, 6 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(1H-indol-3-yl)-2-(4-methoxyphenyl)ethyl]-9H-xanthene-9-carboxamide is sourced from PubChem (CID 4835102), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).