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

C30H36N2O3 — CID 17013073

IUPACN-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCCOc1ccc(C(CNC(=O)C23CC4CC(CC(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C30H36N2O3/c1-3-35-27-9-8-22(13-28(27)34-2)24(25-18-31-26-7-5-4-6-23(25)26)17-32-29(33)30-14-19-10-20(15-30)12-21(11-19)16-30/h4-9,13,18-21,24,31H,3,10-12,14-17H2,1-2H3,(H,32,33)
InChIKeyNNHJPFNEKNFHNS-UHFFFAOYSA-N
MW472.63 g/mol
LogP6.04
Rot. Bonds8

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

N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide (PubChem CID 17013073) has the molecular formula C30H36N2O3 and a molecular weight of 472.63 g/mol. Its IUPAC name is N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide.

Molecular Properties

Compound NameN-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
PubChem CID17013073
Molecular FormulaC30H36N2O3
Molecular Weight472.63 g/mol
Exact Mass472.27
IUPAC NameN-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide
SMILESCCOc1ccc(C(CNC(=O)C23CC4CC(CC(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC
InChIInChI=1S/C30H36N2O3/c1-3-35-27-9-8-22(13-28(27)34-2)24(25-18-31-26-7-5-4-6-23(25)26)17-32-29(33)30-14-19-10-20(15-30)12-21(11-19)16-30/h4-9,13,18-21,24,31H,3,10-12,14-17H2,1-2H3,(H,32,33)
InChIKeyNNHJPFNEKNFHNS-UHFFFAOYSA-N
XLogP6.04
TPSA63.35 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500472.63
LogP ≤ 56.04
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

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Related Compounds

N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-methylpropanamide
CID 29204635
4-ethoxy-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methoxybenzamide
CID 46521063
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-2-(methylamino)acetamide;hydrochloride
CID 119692889
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(1H-indol-3-yl)propanamide
CID 60606874
3-chloro-N-[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzamide
CID 29204639
N-[2-[[(2R)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,5-dimethylbenzamide
CID 26996376
1-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(5-methyl-1,2-oxazol-3-yl)urea
CID 47014420
(2R)-N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-methyl-2-(2-oxopyrrolidin-1-yl)butanamide
CID 52813800
N-[(2S)-2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3,5,6-trimethyl-1-benzofuran-2-carboxamide
CID 35573472
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]benzenesulfonamide
CID 55435875
3-(carbamoylamino)-N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-methylphenyl)propanamide
CID 42953197
1-[(2R)-2-(3,4-dimethoxyphenyl)-2-(1H-indol-3-yl)ethyl]-3-(2-ethylphenyl)urea
CID 92876005

Frequently Asked Questions

What is the IUPAC name of N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide?
The IUPAC name of N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide (CID 17013073) is N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide.
What is the SMILES notation for N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide?
The canonical SMILES for N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide is CCOc1ccc(C(CNC(=O)C23CC4CC(CC(C4)C2)C3)c2c[nH]c3ccccc23)cc1OC.
What is the InChIKey of N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide?
The InChIKey is NNHJPFNEKNFHNS-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H36N2O3/c1-3-35-27-9-8-22(13-28(27)34-2)24(25-18-31-26-7-5-4-6-23(25)26)17-32-29(33)30-14-19-10-20(15-30)12-21(11-19)16-30/h4-9,13,18-21,24,31H,3,10-12,14-17H2,1-2H3,(H,32,33).
What are the key properties of N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide?
N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide has a molecular weight of 472.63 g/mol, XLogP of 6.04, 8 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-(4-ethoxy-3-methoxyphenyl)-2-(1H-indol-3-yl)ethyl]adamantane-1-carboxamide is sourced from PubChem (CID 17013073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).