tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

C30H37ClN4O3 — CID 66873906

IUPACtert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(Cl)cc5)CC4=O)cc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H37ClN4O3/c1-30(2,3)38-29(37)34-15-12-25-24-10-9-23(19-27(24)32(4)26(25)13-16-34)35-18-17-33(20-28(35)36)14-11-21-5-7-22(31)8-6-21/h5-10,19H,11-18,20H2,1-4H3
InChIKeyAQUQHXQLMMVWOW-UHFFFAOYSA-N
MW537.10 g/mol
LogP5.06
Rot. Bonds4

About tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate

tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (PubChem CID 66873906) has the molecular formula C30H37ClN4O3 and a molecular weight of 537.10 g/mol. Its IUPAC name is tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
PubChem CID66873906
Molecular FormulaC30H37ClN4O3
Molecular Weight537.10 g/mol
Exact Mass536.26
IUPAC Nametert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
SMILESCn1c2c(c3ccc(N4CCN(CCc5ccc(Cl)cc5)CC4=O)cc31)CCN(C(=O)OC(C)(C)C)CC2
InChIInChI=1S/C30H37ClN4O3/c1-30(2,3)38-29(37)34-15-12-25-24-10-9-23(19-27(24)32(4)26(25)13-16-34)35-18-17-33(20-28(35)36)14-11-21-5-7-22(31)8-6-21/h5-10,19H,11-18,20H2,1-4H3
InChIKeyAQUQHXQLMMVWOW-UHFFFAOYSA-N
XLogP5.06
TPSA58.02 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds4
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.10
LogP ≤ 55.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate with MolForge

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Launch Full Analysis

Related Compounds

tert-butyl 5-methyl-7-[2-oxo-4-(2-phenylethyl)piperazin-1-yl]-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 67986818
1-(2,9-dimethyl-3,4-dihydro-1H-pyrido[3,4-b]indol-7-yl)-4-(2-phenylethyl)piperazin-2-one
CID 57383294
4-[2-(4-iodophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,5-b]indol-8-yl)piperazin-2-one
CID 70805246
tert-butyl 7-[4-[2-(5-chloro-2-pyridinyl)ethyl]-2-oxopiperazin-1-yl]-3,4-dihydro-1H-[1]benzothiolo[2,3-c]pyridine-2-carboxylate
CID 86721702
4-[2-(4-fluorophenyl)ethyl]-1-(6-methyl-2,3,4,5-tetrahydro-1H-azepino[4,3-b]indol-8-yl)piperazin-2-one
CID 66874766
tert-butyl 6-methyl-8-[4-(4-methylphenyl)-2-oxo-1-pyridinyl]-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate
CID 58093376
4-[2-(4-fluorophenyl)ethyl]-1-(1,1,5-trimethyl-3,4-dihydro-2H-pyrido[4,3-b]indol-7-yl)piperazin-2-one;dihydrochloride
CID 67969363
tert-butyl 11-[4-[2-(4-fluorophenyl)ethyl]-2-oxopiperazin-1-yl]-5,8-dimethyl-4,8,10-triazatricyclo[7.4.0.02,7]trideca-1(9),2(7),10,12-tetraene-4-carboxylate
CID 67988842
tert-butyl 4-[2-(4-pyrrolidin-1-ylphenyl)ethyl]piperazine-1-carboxylate
CID 168514165
tert-butyl 4-[2-(3-bromo-4-chlorophenyl)ethyl]piperazine-1-carboxylate
CID 135387519
tert-butyl 7-[4-[(1Z,3Z)-1,4-diamino-5,5,5-trifluoropenta-1,3-dienyl]-2-oxo-1-pyridinyl]-5-methyl-3,4-dihydro-1H-pyrido[4,3-b]indole-2-carboxylate
CID 143833729
methane;1-(9-methyl-9,15-diazatetracyclo[10.2.1.02,10.03,8]pentadeca-2(10),3(8),4,6-tetraen-6-yl)-4-(2-phenylethyl)piperazin-2-one
CID 159803460

Frequently Asked Questions

What is the IUPAC name of tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The IUPAC name of tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate (CID 66873906) is tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is Cn1c2c(c3ccc(N4CCN(CCc5ccc(Cl)cc5)CC4=O)cc31)CCN(C(=O)OC(C)(C)C)CC2.
What is the InChIKey of tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
The InChIKey is AQUQHXQLMMVWOW-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H37ClN4O3/c1-30(2,3)38-29(37)34-15-12-25-24-10-9-23(19-27(24)32(4)26(25)13-16-34)35-18-17-33(20-28(35)36)14-11-21-5-7-22(31)8-6-21/h5-10,19H,11-18,20H2,1-4H3.
What are the key properties of tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate?
tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate has a molecular weight of 537.10 g/mol, XLogP of 5.06, 4 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 8-[4-[2-(4-chlorophenyl)ethyl]-2-oxopiperazin-1-yl]-6-methyl-1,2,4,5-tetrahydroazepino[4,5-b]indole-3-carboxylate is sourced from PubChem (CID 66873906), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).