1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole

C22H29NO — CID 143459723

IUPAC1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole
SMILESCc1cc2c(OC(C)CC(C)C)cccc2n1CC1=CCCC=C1
InChIInChI=1S/C22H29NO/c1-16(2)13-18(4)24-22-12-8-11-21-20(22)14-17(3)23(21)15-19-9-6-5-7-10-19/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3
InChIKeyHXAJPBMOOXKNNC-UHFFFAOYSA-N
MW323.48 g/mol
LogP6.04
Rot. Bonds6

About 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole

1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole (PubChem CID 143459723) has the molecular formula C22H29NO and a molecular weight of 323.48 g/mol. Its IUPAC name is 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole.

Molecular Properties

Compound Name1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole
PubChem CID143459723
Molecular FormulaC22H29NO
Molecular Weight323.48 g/mol
Exact Mass323.22
IUPAC Name1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole
SMILESCc1cc2c(OC(C)CC(C)C)cccc2n1CC1=CCCC=C1
InChIInChI=1S/C22H29NO/c1-16(2)13-18(4)24-22-12-8-11-21-20(22)14-17(3)23(21)15-19-9-6-5-7-10-19/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3
InChIKeyHXAJPBMOOXKNNC-UHFFFAOYSA-N
XLogP6.04
TPSA14.16 Ų
H-Bond Donors
H-Bond Acceptors2
Rotatable Bonds6
Heavy Atoms24
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500323.48
LogP ≤ 56.04
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 102

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Related Compounds

methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-2-cyclohexa-1,5-dien-1-ylacetate
CID 143459590
methyl 2-(1-benzyl-2-methylindol-4-yl)oxy-4-methylpentanoate
CID 59170301
benzyl (2R)-2-(1-benzyl-2-methylindol-4-yl)oxypropanoate
CID 10573011
[1-benzyl-4-[(2S)-butan-2-yl]oxyindol-2-yl]-pyrrolidin-1-ylmethanone
CID 93077137
(1-benzyl-4-butan-2-yloxyindol-2-yl)-pyrrolidin-1-ylmethanone
CID 42666991
2-(4-methoxy-2-methylindol-1-yl)acetic acid
CID 18735254
[1-benzyl-4-[(2R)-butan-2-yl]oxyindol-2-yl]-(4-benzylpiperazin-1-yl)methanone
CID 93123879
4-methoxy-1-(3-methylbutyl)indole-2-carboxamide
CID 175749965
1-benzyl-4-(diethoxyphosphorylmethoxy)-2-methylindole
CID 58896000
2-[2-methyl-1-[(4-phenylmethoxy-3-propan-2-ylphenyl)methyl]indol-4-yl]oxyacetic acid
CID 68910046
2-(1-benzyl-2-methylindol-4-yl)oxy-2-fluorobutanoic acid
CID 158658145
1-ethyl-2-methyl-4-phenylmethoxyindole
CID 143459562

Frequently Asked Questions

What is the IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole?
The IUPAC name of 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole (CID 143459723) is 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole.
What is the SMILES notation for 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole?
The canonical SMILES for 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole is Cc1cc2c(OC(C)CC(C)C)cccc2n1CC1=CCCC=C1.
What is the InChIKey of 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole?
The InChIKey is HXAJPBMOOXKNNC-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H29NO/c1-16(2)13-18(4)24-22-12-8-11-21-20(22)14-17(3)23(21)15-19-9-6-5-7-10-19/h6,8-12,14,16,18H,5,7,13,15H2,1-4H3.
What are the key properties of 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole?
1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole has a molecular weight of 323.48 g/mol, XLogP of 6.04, 6 rotatable bonds, 0 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for 1-(cyclohexa-1,5-dien-1-ylmethyl)-2-methyl-4-(4-methylpentan-2-yloxy)indole is sourced from PubChem (CID 143459723), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).