5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene

C32H40N2O3 — CID 142136239

IUPAC5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene
SMILESCCCCNc1ccc2c(c1)c(-c1ccc(C(C)(C)C)cc1)c(C(=O)O)n2C.COc1cccc(C)c1
InChIInChI=1S/C24H30N2O2.C8H10O/c1-6-7-14-25-18-12-13-20-19(15-18)21(22(23(27)28)26(20)5)16-8-10-17(11-9-16)24(2,3)4;1-7-4-3-5-8(6-7)9-2/h8-13,15,25H,6-7,14H2,1-5H3,(H,27,28);3-6H,1-2H3
InChIKeyMMDNICYYCYHMBH-UHFFFAOYSA-N
MW500.68 g/mol
LogP8.06
Rot. Bonds7

About 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene

5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene (PubChem CID 142136239) has the molecular formula C32H40N2O3 and a molecular weight of 500.68 g/mol. Its IUPAC name is 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene.

Molecular Properties

Compound Name5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene
PubChem CID142136239
Molecular FormulaC32H40N2O3
Molecular Weight500.68 g/mol
Exact Mass500.30
IUPAC Name5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene
SMILESCCCCNc1ccc2c(c1)c(-c1ccc(C(C)(C)C)cc1)c(C(=O)O)n2C.COc1cccc(C)c1
InChIInChI=1S/C24H30N2O2.C8H10O/c1-6-7-14-25-18-12-13-20-19(15-18)21(22(23(27)28)26(20)5)16-8-10-17(11-9-16)24(2,3)4;1-7-4-3-5-8(6-7)9-2/h8-13,15,25H,6-7,14H2,1-5H3,(H,27,28);3-6H,1-2H3
InChIKeyMMDNICYYCYHMBH-UHFFFAOYSA-N
XLogP8.06
TPSA63.49 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500500.68
LogP ≤ 58.06
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

3-(4-tert-butylphenyl)-5-(cyclopropanecarbonyl)-1-[(3-methoxyphenyl)methyl]indole-2-carboxylic acid
CID 59066130
3-fluoro-5-methoxy-1-methylindole-2-carboxylic acid
CID 83853725
5-tert-butyl-1,3-dimethylindole-2-carboxylic acid
CID 82497925
N-(4-methoxyphenyl)-1,5-dimethyl-3-(2-oxopyrrolidin-1-yl)indole-2-carboxamide
CID 20915892
N-butyl-3-(3-methoxyanilino)propanamide
CID 109012292
1-methyl-3-phenyl-5-(trifluoromethyl)indole-2-carbonyl chloride chloride
CID 157145690
N'-(3-methoxyphenyl)-N-(4-methylphenyl)ethane-1,2-diamine
CID 54806936
N-hexyl-3-methoxyaniline
CID 15500485
N-butyl-3-methylaniline;phenol
CID 18006904
N-[4-(butylamino)phenyl]-4-methoxybenzamide
CID 112980225
3-[2-(3-methylphenoxy)ethylamino]benzoic acid
CID 82096040
N-(4-butoxyphenyl)-2-(3-methoxyanilino)acetamide
CID 54814474

Frequently Asked Questions

What is the IUPAC name of 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene?
The IUPAC name of 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene (CID 142136239) is 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene.
What is the SMILES notation for 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene?
The canonical SMILES for 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene is CCCCNc1ccc2c(c1)c(-c1ccc(C(C)(C)C)cc1)c(C(=O)O)n2C.COc1cccc(C)c1.
What is the InChIKey of 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene?
The InChIKey is MMDNICYYCYHMBH-UHFFFAOYSA-N. The full InChI is InChI=1S/C24H30N2O2.C8H10O/c1-6-7-14-25-18-12-13-20-19(15-18)21(22(23(27)28)26(20)5)16-8-10-17(11-9-16)24(2,3)4;1-7-4-3-5-8(6-7)9-2/h8-13,15,25H,6-7,14H2,1-5H3,(H,27,28);3-6H,1-2H3.
What are the key properties of 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene?
5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene has a molecular weight of 500.68 g/mol, XLogP of 8.06, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 5-(butylamino)-3-(4-tert-butylphenyl)-1-methylindole-2-carboxylic acid;1-methoxy-3-methylbenzene is sourced from PubChem (CID 142136239), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).