2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid

C19H22Cl2N2O4 — CID 22396560

IUPAC2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)O)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C19H22Cl2N2O4/c1-19(2,3)27-18(26)22-8-6-11-13(7-9-22)23(10-15(24)25)14-5-4-12(20)17(21)16(11)14/h4-5H,6-10H2,1-3H3,(H,24,25)
InChIKeySISMGZZIERKSAZ-UHFFFAOYSA-N
MW413.30 g/mol
LogP4.37
Rot. Bonds2

About 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid

2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid (PubChem CID 22396560) has the molecular formula C19H22Cl2N2O4 and a molecular weight of 413.30 g/mol. Its IUPAC name is 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid.

Molecular Properties

Compound Name2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid
PubChem CID22396560
Molecular FormulaC19H22Cl2N2O4
Molecular Weight413.30 g/mol
Exact Mass412.10
IUPAC Name2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid
SMILESCC(C)(C)OC(=O)N1CCc2c(n(CC(=O)O)c3ccc(Cl)c(Cl)c23)CC1
InChIInChI=1S/C19H22Cl2N2O4/c1-19(2,3)27-18(26)22-8-6-11-13(7-9-22)23(10-15(24)25)14-5-4-12(20)17(21)16(11)14/h4-5H,6-10H2,1-3H3,(H,24,25)
InChIKeySISMGZZIERKSAZ-UHFFFAOYSA-N
XLogP4.37
TPSA71.77 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds2
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500413.30
LogP ≤ 54.37
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

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Related Compounds

2-(2-acetyl-8-chloro-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl)acetic acid
CID 76321282
2-[6-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11689129
2-[7-chloro-2-[(2-methylpropan-2-yl)oxycarbonyl]-3,4-dihydro-1H-pyrido[4,3-b]indol-5-yl]acetic acid
CID 11703321
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-(9,10-dichloro-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-6-yl)-N-phenylacetamide
CID 21129458
tert-Butyl 7,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396583
tert-butyl 6-(2-anilino-2-oxoethyl)-8,9-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396590
tert-butyl 6-(2-anilino-2-oxoethyl)-9,10-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396637
tert-Butyl 9,10-dichloro-6-[2-(2,3-dimethylanilino)-2-oxoethyl]-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396642
tert-Butyl 8,9-dichloro-6-(3-phenylpropyl)-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396651
tert-butyl 8,9-dichloro-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396667
tert-Butyl 8,9-dichloro-6-(2-ethoxy-2-oxoethyl)-1,4,5,6-tetrahydroazepino[4,5-b]indole-3(2H)-carboxylate
CID 22396677

Frequently Asked Questions

What is the IUPAC name of 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid?
The IUPAC name of 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid (CID 22396560) is 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid.
What is the SMILES notation for 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid?
The canonical SMILES for 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid is CC(C)(C)OC(=O)N1CCc2c(n(CC(=O)O)c3ccc(Cl)c(Cl)c23)CC1.
What is the InChIKey of 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid?
The InChIKey is SISMGZZIERKSAZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C19H22Cl2N2O4/c1-19(2,3)27-18(26)22-8-6-11-13(7-9-22)23(10-15(24)25)14-5-4-12(20)17(21)16(11)14/h4-5H,6-10H2,1-3H3,(H,24,25).
What are the key properties of 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid?
2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid has a molecular weight of 413.30 g/mol, XLogP of 4.37, 2 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[9,10-dichloro-3-[(2-methylpropan-2-yl)oxycarbonyl]-1,2,4,5-tetrahydroazepino[4,5-b]indol-6-yl]acetic acid is sourced from PubChem (CID 22396560), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).