2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C18H21ClN2O4 — CID 11717557

IUPAC2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(c3cc(Cl)ccc3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-7-6-15-13(9-20)12-8-11(19)4-5-14(12)21(15)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeyUOARRVGRCHCVKI-UHFFFAOYSA-N
MW364.83 g/mol
LogP3.67
Rot. Bonds2

About 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 11717557) has the molecular formula C18H21ClN2O4 and a molecular weight of 364.83 g/mol. Its IUPAC name is 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID11717557
Molecular FormulaC18H21ClN2O4
Molecular Weight364.83 g/mol
Exact Mass364.12
IUPAC Name2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(c3cc(Cl)ccc3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-7-6-15-13(9-20)12-8-11(19)4-5-14(12)21(15)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeyUOARRVGRCHCVKI-UHFFFAOYSA-N
XLogP3.67
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500364.83
LogP ≤ 53.67
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 69161709
tert-butyl 5-(2-methylpropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 156776138
2-methoxycarbonyl-5-(2-methoxy-2-oxoethyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719794
2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11545863
tert-butyl 8-methoxy-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 139316741
tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396677
tert-butyl 5-ethyl-8-(4-methylpiperidine-1-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate;(5-ethyl-1,2,3,4-tetrahydropyrido[4,3-b]indol-8-yl)-(4-methylpiperidin-1-yl)methanone
CID 158846976
tert-butyl 1-tert-butyl-4-chloro-2-oxo-7,8-dihydro-5H-1,6-naphthyridine-6-carboxylate
CID 146878935
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
2-[8-methyl-2-(thiophene-2-carbonyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688956
2-ethoxycarbonyl-5-(3-hydroxypropyl)-3,4-dihydro-1H-pyrido[4,3-b]indole-8-carboxylic acid
CID 112719792

Frequently Asked Questions

What is the IUPAC name of 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 11717557) is 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2c(c3cc(Cl)ccc3n2CC(=O)O)C1.
What is the InChIKey of 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is UOARRVGRCHCVKI-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O4/c1-18(2,3)25-17(24)20-7-6-15-13(9-20)12-8-11(19)4-5-14(12)21(15)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23).
What are the key properties of 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 364.83 g/mol, XLogP of 3.67, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 11717557), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).