2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

C18H21ClN2O5 — CID 69161709

IUPAC2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)ON1CCc2c(c3ccc(Cl)cc3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O5/c1-18(2,3)25-17(24)26-20-7-6-14-13(9-20)12-5-4-11(19)8-15(12)21(14)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeyBWMWXKWCKCQBSW-UHFFFAOYSA-N
MW380.83 g/mol
LogP3.60
Rot. Bonds3

About 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid

2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (PubChem CID 69161709) has the molecular formula C18H21ClN2O5 and a molecular weight of 380.83 g/mol. Its IUPAC name is 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.

Molecular Properties

Compound Name2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
PubChem CID69161709
Molecular FormulaC18H21ClN2O5
Molecular Weight380.83 g/mol
Exact Mass380.11
IUPAC Name2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
SMILESCC(C)(C)OC(=O)ON1CCc2c(c3ccc(Cl)cc3n2CC(=O)O)C1
InChIInChI=1S/C18H21ClN2O5/c1-18(2,3)25-17(24)26-20-7-6-14-13(9-20)12-5-4-11(19)8-15(12)21(14)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23)
InChIKeyBWMWXKWCKCQBSW-UHFFFAOYSA-N
XLogP3.60
TPSA81.00 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500380.83
LogP ≤ 53.60
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

2-[8-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11717557
2-[7-chloro-2-(3-chlorobenzoyl)-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11545863
2-[8-fluoro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11688844
tert-butyl (3-oxopyrrolidin-1-yl) carbonate
CID 69288306
2-[6-chloro-3-(4-chlorobenzoyl)-2-methylindol-1-yl]acetic acid
CID 154125562
2-(2-propan-2-yl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid;hydrochloride
CID 86767494
2-(8-fluoro-2-methyl-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 91054808
2-[6-chloro-3-(4-chlorophenyl)sulfanyl-2-methylindol-1-yl]acetic acid
CID 10090285
2-[3-[(5-chloro-2-methoxyphenyl)carbamoyl]-1,2,3,4-tetrahydrocarbazol-9-yl]acetic acid
CID 67358490
tert-butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 22396677
4-(carboxymethyl)-2,3-dihydro-1H-cyclopenta[b]indole-7-carboxylic acid
CID 83948273
9-(carboxymethyl)-6-methyl-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
CID 83948261

Frequently Asked Questions

What is the IUPAC name of 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The IUPAC name of 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid (CID 69161709) is 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid.
What is the SMILES notation for 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The canonical SMILES for 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is CC(C)(C)OC(=O)ON1CCc2c(c3ccc(Cl)cc3n2CC(=O)O)C1.
What is the InChIKey of 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
The InChIKey is BWMWXKWCKCQBSW-UHFFFAOYSA-N. The full InChI is InChI=1S/C18H21ClN2O5/c1-18(2,3)25-17(24)26-20-7-6-14-13(9-20)12-5-4-11(19)8-15(12)21(14)10-16(22)23/h4-5,8H,6-7,9-10H2,1-3H3,(H,22,23).
What are the key properties of 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid?
2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid has a molecular weight of 380.83 g/mol, XLogP of 3.60, 3 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyloxy]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid is sourced from PubChem (CID 69161709), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).