2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid

C22H27N3O2 — CID 5167413

IUPAC2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C22H27N3O2/c1-25(2)17-9-7-16(8-10-17)22-18(5-3-4-12-23)19-13-15(14-21(26)27)6-11-20(19)24-22/h6-11,13,24H,3-5,12,14,23H2,1-2H3,(H,26,27)
InChIKeyDNZIDAZTDCDWCK-UHFFFAOYSA-N
MW365.48 g/mol
LogP3.81
Rot. Bonds8

About 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid

2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid (PubChem CID 5167413) has the molecular formula C22H27N3O2 and a molecular weight of 365.48 g/mol. Its IUPAC name is 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
PubChem CID5167413
Molecular FormulaC22H27N3O2
Molecular Weight365.48 g/mol
Exact Mass365.21
IUPAC Name2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid
SMILESCN(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1
InChIInChI=1S/C22H27N3O2/c1-25(2)17-9-7-16(8-10-17)22-18(5-3-4-12-23)19-13-15(14-21(26)27)6-11-20(19)24-22/h6-11,13,24H,3-5,12,14,23H2,1-2H3,(H,26,27)
InChIKeyDNZIDAZTDCDWCK-UHFFFAOYSA-N
XLogP3.81
TPSA82.35 Ų
H-Bond Donors3
H-Bond Acceptors3
Rotatable Bonds8
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500365.48
LogP ≤ 53.81
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_G(9)', 'substructure': 'N/A'}, {'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

2-[3-(4-aminobutyl)-2-(4-tert-butylphenyl)-1H-indol-5-yl]acetic acid
CID 3972903
2-[3-(4-aminobutyl)-2-(4-methoxyphenyl)-1H-indol-5-yl]acetic acid
CID 3893491
4-[3-(4-aminobutyl)-5-ethyl-1H-indol-2-yl]-N,N-dimethylaniline
CID 3525871
2-[3-(4-aminobutyl)-2-(3-methylphenyl)-1H-indol-5-yl]acetic acid
CID 5027955
2-[3-(4-aminobutyl)-2-(2,3-dihydro-1,4-benzodioxin-6-yl)-1H-indol-5-yl]acetic acid
CID 3893333
4-[3-(4-aminobutyl)-5-methoxy-1H-indol-2-yl]-N,N-dimethylaniline
CID 3997182
4-[3-(4-aminobutyl)-1H-indol-2-yl]-N,N-dimethylaniline
CID 3484514
2-[3-(4-aminobutyl)-2-(5-methyl-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 5139292
2-[3-(4-aminobutyl)-2-thiophen-2-yl-1H-indol-5-yl]acetic acid
CID 3929624
2-[3-(4-aminobutyl)-2-(2,3-dimethoxyphenyl)-1H-indol-5-yl]acetic acid
CID 5035920
2-[3-(4-aminobutyl)-2-(6-methoxy-2-pyridinyl)-1H-indol-5-yl]acetic acid
CID 3945832
4-[5-methyl-2-(4-methylphenyl)-1H-indol-3-yl]butan-1-amine
CID 4033296

Frequently Asked Questions

What is the IUPAC name of 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid?
The IUPAC name of 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid (CID 5167413) is 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid.
What is the SMILES notation for 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid?
The canonical SMILES for 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid is CN(C)c1ccc(-c2[nH]c3ccc(CC(=O)O)cc3c2CCCCN)cc1.
What is the InChIKey of 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid?
The InChIKey is DNZIDAZTDCDWCK-UHFFFAOYSA-N. The full InChI is InChI=1S/C22H27N3O2/c1-25(2)17-9-7-16(8-10-17)22-18(5-3-4-12-23)19-13-15(14-21(26)27)6-11-20(19)24-22/h6-11,13,24H,3-5,12,14,23H2,1-2H3,(H,26,27).
What are the key properties of 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid?
2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid has a molecular weight of 365.48 g/mol, XLogP of 3.81, 8 rotatable bonds, 3 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[3-(4-aminobutyl)-2-[4-(dimethylamino)phenyl]-1H-indol-5-yl]acetic acid is sourced from PubChem (CID 5167413), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).