propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

C23H30N2O4 — CID 7310637

IUPACpropan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc2[nH]c(C)c(CCNC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)c2c1
InChIInChI=1S/C23H30N2O4/c1-14(2)29-23(27)19-8-6-5-7-18(19)22(26)24-12-11-17-15(3)25-21-10-9-16(28-4)13-20(17)21/h5-6,9-10,13-14,18-19,25H,7-8,11-12H2,1-4H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyKLELJTUSIPPQJS-OALUTQOASA-N
MW398.50 g/mol
LogP3.68
Rot. Bonds7

About propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate

propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (PubChem CID 7310637) has the molecular formula C23H30N2O4 and a molecular weight of 398.50 g/mol. Its IUPAC name is propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.

Molecular Properties

Compound Namepropan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
PubChem CID7310637
Molecular FormulaC23H30N2O4
Molecular Weight398.50 g/mol
Exact Mass398.22
IUPAC Namepropan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
SMILESCOc1ccc2[nH]c(C)c(CCNC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)c2c1
InChIInChI=1S/C23H30N2O4/c1-14(2)29-23(27)19-8-6-5-7-18(19)22(26)24-12-11-17-15(3)25-21-10-9-16(28-4)13-20(17)21/h5-6,9-10,13-14,18-19,25H,7-8,11-12H2,1-4H3,(H,24,26)/t18-,19-/m0/s1
InChIKeyKLELJTUSIPPQJS-OALUTQOASA-N
XLogP3.68
TPSA80.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500398.50
LogP ≤ 53.68
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Related Compounds

propan-2-yl (1R,6R)-6-[2-[2-methyl-5-(trifluoromethoxy)-1H-indol-3-yl]ethylcarbamoyl]cyclohex-3-ene-1-carboxylate
CID 1265746
N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]cyclobutanecarboxamide
CID 113086137
6-[2-(2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylic acid
CID 3273445
2-chloro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086116
2,3,4-trifluoro-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzamide
CID 113086126
N-[3-(5-methoxy-2-methyl-1H-indol-3-yl)propyl]cyclopropanamine
CID 98032942
2-amino-3-(5-methoxy-2-methyl-1H-indol-3-yl)propanoic acid;ethane
CID 145142423
1-(3,5-dimethylphenyl)-3-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]thiourea
CID 12005981
N-[2-(5-methoxy-2-phenyl-1H-indol-3-yl)ethyl]cyclopropanecarboxamide
CID 10042516
2,5-dimethoxy-N-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethyl]benzenesulfonamide
CID 3419914
N-[2-(2,5-dimethyl-1H-indol-3-yl)ethyl]-3,5-dimethoxybenzamide
CID 113086198
N-[2-(5-chloro-2-methyl-1H-indol-3-yl)ethyl]-2-(4-methoxyphenyl)acetamide
CID 113086017

Frequently Asked Questions

What is the IUPAC name of propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The IUPAC name of propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate (CID 7310637) is propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate.
What is the SMILES notation for propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The canonical SMILES for propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is COc1ccc2[nH]c(C)c(CCNC(=O)[C@H]3CC=CC[C@@H]3C(=O)OC(C)C)c2c1.
What is the InChIKey of propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
The InChIKey is KLELJTUSIPPQJS-OALUTQOASA-N. The full InChI is InChI=1S/C23H30N2O4/c1-14(2)29-23(27)19-8-6-5-7-18(19)22(26)24-12-11-17-15(3)25-21-10-9-16(28-4)13-20(17)21/h5-6,9-10,13-14,18-19,25H,7-8,11-12H2,1-4H3,(H,24,26)/t18-,19-/m0/s1.
What are the key properties of propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate?
propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate has a molecular weight of 398.50 g/mol, XLogP of 3.68, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for propan-2-yl (1S,6S)-6-[2-(5-methoxy-2-methyl-1H-indol-3-yl)ethylcarbamoyl]cyclohex-3-ene-1-carboxylate is sourced from PubChem (CID 7310637), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).