ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

C27H29N3O5 — CID 68766164

IUPACethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)N(C(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1)c1ccccc1
InChIInChI=1S/C27H29N3O5/c1-3-5-17-35-27(33)30(19-11-7-6-8-12-19)26(32)29-16-15-21-20-13-9-10-14-23(20)28-24(21)22(18-29)25(31)34-4-2/h6-14,18,28H,3-5,15-17H2,1-2H3
InChIKeyAGGJIDHOAZGHSI-UHFFFAOYSA-N
MW475.55 g/mol
LogP5.49
Rot. Bonds6

About ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate

ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (PubChem CID 68766164) has the molecular formula C27H29N3O5 and a molecular weight of 475.55 g/mol. Its IUPAC name is ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.

Molecular Properties

Compound Nameethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
PubChem CID68766164
Molecular FormulaC27H29N3O5
Molecular Weight475.55 g/mol
Exact Mass475.21
IUPAC Nameethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
SMILESCCCCOC(=O)N(C(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1)c1ccccc1
InChIInChI=1S/C27H29N3O5/c1-3-5-17-35-27(33)30(19-11-7-6-8-12-19)26(32)29-16-15-21-20-13-9-10-14-23(20)28-24(21)22(18-29)25(31)34-4-2/h6-14,18,28H,3-5,15-17H2,1-2H3
InChIKeyAGGJIDHOAZGHSI-UHFFFAOYSA-N
XLogP5.49
TPSA91.94 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds6
Heavy Atoms35
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500475.55
LogP ≤ 55.49
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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Related Compounds

ethyl 3-[(2-butoxy-2-oxoethyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640921
ethyl 3-(pentylcarbamoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641153
ethyl 3-[ethyl-(2-methylphenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640433
ethyl 3-(4-benzoylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640269
ethyl 3-[4-(trifluoromethyl)benzoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66639940
ethyl 3-(3-methyl-1-benzofuran-2-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640854
ethyl 3-(4-tert-butylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640594
ethyl 3-(thiophene-3-carbonyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641144
ethyl 3-(4-chloro-2-methylbenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66641043
ethyl 3-[(2,3,4-trifluorophenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640476
ethyl 3-benzoyl-7-methyl-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640504
propyl 3-(2,4-dichlorobenzoyl)-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate
CID 66640787

Frequently Asked Questions

What is the IUPAC name of ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The IUPAC name of ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate (CID 68766164) is ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate.
What is the SMILES notation for ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The canonical SMILES for ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is CCCCOC(=O)N(C(=O)N1C=C(C(=O)OCC)c2[nH]c3ccccc3c2CC1)c1ccccc1.
What is the InChIKey of ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
The InChIKey is AGGJIDHOAZGHSI-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29N3O5/c1-3-5-17-35-27(33)30(19-11-7-6-8-12-19)26(32)29-16-15-21-20-13-9-10-14-23(20)28-24(21)22(18-29)25(31)34-4-2/h6-14,18,28H,3-5,15-17H2,1-2H3.
What are the key properties of ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate?
ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate has a molecular weight of 475.55 g/mol, XLogP of 5.49, 6 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl 3-[butoxycarbonyl(phenyl)carbamoyl]-2,6-dihydro-1H-azepino[4,5-b]indole-5-carboxylate is sourced from PubChem (CID 68766164), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).