2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid

C20H17BrN2O2S — CID 53373330

IUPAC2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S
InChIInChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25)
InChIKeyNCOJBOIGJDFUFH-UHFFFAOYSA-N
MW429.34 g/mol
LogP4.22
Rot. Bonds4

About 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid

2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (PubChem CID 53373330) has the molecular formula C20H17BrN2O2S and a molecular weight of 429.34 g/mol. Its IUPAC name is 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.

Molecular Properties

Compound Name2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
PubChem CID53373330
Molecular FormulaC20H17BrN2O2S
Molecular Weight429.34 g/mol
Exact Mass428.02
IUPAC Name2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid
SMILESO=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S
InChIInChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25)
InChIKeyNCOJBOIGJDFUFH-UHFFFAOYSA-N
XLogP4.22
TPSA45.47 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds4
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500429.34
LogP ≤ 54.22
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

2-benzyl-9-(3-hydroxypropyl)-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 71618561
2-benzyl-9-[(3-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 89188498
2-benzyl-9-[(3-hydroxy-5-methoxyphenyl)methyl]-3,4-dihydropyrido[3,4-b]indole-1-thione
CID 127043741
2-(6-bromo-1-oxo-3,4-dihydro-2H-pyrido[3,4-b]indol-9-yl)acetic acid
CID 11659807
9-[(4-fluorophenyl)methyl]-3,4-dihydro-1H-pyrido[3,4-b]indole-2-carboxylic acid
CID 90878202
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
2,4-dibenzyl-1H-pyrrolo[3,4-b]indol-3-one
CID 134117126
2-[2-(3-phenylpropanoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11610221
2-[2-[(2-chlorophenyl)sulfanylcarbamoyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 141226557
1-[(4-bromophenyl)methyl]-2,3-dihydroindole
CID 22199835
2-[1-[(4-bromophenyl)methyl]indol-3-yl]sulfanyl-1-phenylethanone
CID 4199281
2-(2-phenylmethoxycarbonyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 11501456

Frequently Asked Questions

What is the IUPAC name of 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The IUPAC name of 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid (CID 53373330) is 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid.
What is the SMILES notation for 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The canonical SMILES for 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid is O=C(O)Cn1c2c(c3ccccc31)CCN(Cc1ccc(Br)cc1)C2=S.
What is the InChIKey of 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
The InChIKey is NCOJBOIGJDFUFH-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H17BrN2O2S/c21-14-7-5-13(6-8-14)11-22-10-9-16-15-3-1-2-4-17(15)23(12-18(24)25)19(16)20(22)26/h1-8H,9-12H2,(H,24,25).
What are the key properties of 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid?
2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid has a molecular weight of 429.34 g/mol, XLogP of 4.22, 4 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[2-[(4-bromophenyl)methyl]-1-sulfanylidene-3,4-dihydropyrido[3,4-b]indol-9-yl]acetic acid is sourced from PubChem (CID 53373330), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).