1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole

C41H58N2 — CID 167630692

IUPAC1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole
SMILESCC(C)CC1=CCC=N1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccccc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H15N.C11H16.C10H14.C8H13N/c1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8-4-3-5-9-8/h3-6,8-9,13H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3;4-5,7H,3,6H2,1-2H3
InChIKeyNTEZTGHVMHCHOW-UHFFFAOYSA-N
MW578.93 g/mol
LogP11.84
Rot. Bonds8

About 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole

1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole (PubChem CID 167630692) has the molecular formula C41H58N2 and a molecular weight of 578.93 g/mol. Its IUPAC name is 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole.

Molecular Properties

Compound Name1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole
PubChem CID167630692
Molecular FormulaC41H58N2
Molecular Weight578.93 g/mol
Exact Mass578.46
IUPAC Name1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole
SMILESCC(C)CC1=CCC=N1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccccc1.Cc1ccc(CC(C)C)cc1
InChIInChI=1S/C12H15N.C11H16.C10H14.C8H13N/c1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8-4-3-5-9-8/h3-6,8-9,13H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3;4-5,7H,3,6H2,1-2H3
InChIKeyNTEZTGHVMHCHOW-UHFFFAOYSA-N
XLogP11.84
TPSA28.15 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds8
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500578.93
LogP ≤ 511.84
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

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Related Compounds

2-(1H-indol-3-yl)-N,N-dimethyl-1-phenylmethoxyethanamine
CID 163609227
3-(2-fluoropropyl)-1H-indole
CID 142409179
1-chloro-2-(2-methylpropyl)benzene;1-chloro-4-(2-methylpropyl)benzene;1,3-difluoro-5-(2-methylpropyl)benzene;2,3-dimethylbutane;2,4-dimethylpentane;1-fluoro-2-(2-methylpropyl)benzene;1-fluoro-3-(2-methylpropyl)benzene;bis(1-methyl-3-(2-methylpropyl)benzene);1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;hydrochloride
CID 158820526
N-[1-(1H-indol-3-yl)propan-2-yl]-2-[4-(2-methylpropyl)phenyl]propanamide
CID 2827377
2-(1H-indol-3-yl)ethane-1,1-diol
CID 21400411
1-(1H-indol-3-yl)propan-2-amine;dihydrochloride
CID 141487070
2-amino-3-(1H-indol-3-yl)-N-[(4-methylphenyl)methyl]propanamide
CID 57128204
(4R)-1-(1H-indol-3-yl)-4-methyl-5-phenylpentan-2-one
CID 71123532
(3S)-3-amino-1-phenyl-4-(3H-pyrrol-5-yl)butan-2-one
CID 70330794
N-[3-(1H-indol-3-yl)propyl]-1-phenylpropan-2-amine
CID 110176604
[1-carboxy-2-(1H-indol-3-yl)ethyl]azanium
CID 5460842
3-(2,2-diethoxyethyl)-1H-indole
CID 13270992

Frequently Asked Questions

What is the IUPAC name of 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole?
The IUPAC name of 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole (CID 167630692) is 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole.
What is the SMILES notation for 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole?
The canonical SMILES for 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole is CC(C)CC1=CCC=N1.CC(C)Cc1c[nH]c2ccccc12.CC(C)Cc1ccccc1.Cc1ccc(CC(C)C)cc1.
What is the InChIKey of 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole?
The InChIKey is NTEZTGHVMHCHOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15N.C11H16.C10H14.C8H13N/c1-9(2)7-10-8-13-12-6-4-3-5-11(10)12;1-9(2)8-11-6-4-10(3)5-7-11;1-9(2)8-10-6-4-3-5-7-10;1-7(2)6-8-4-3-5-9-8/h3-6,8-9,13H,7H2,1-2H3;4-7,9H,8H2,1-3H3;3-7,9H,8H2,1-2H3;4-5,7H,3,6H2,1-2H3.
What are the key properties of 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole?
1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole has a molecular weight of 578.93 g/mol, XLogP of 11.84, 8 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 1-methyl-4-(2-methylpropyl)benzene;2-methylpropylbenzene;3-(2-methylpropyl)-1H-indole;5-(2-methylpropyl)-3H-pyrrole is sourced from PubChem (CID 167630692), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).