[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

C20H26N2O3 — CID 45351677

IUPAC[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
InChIInChI=1S/C20H26N2O3/c1-4-9-21-19(23)13(3)25-20(24)14-6-8-18-16(11-14)15-10-12(2)5-7-17(15)22-18/h6,8,11-13,22H,4-5,7,9-10H2,1-3H3,(H,21,23)
InChIKeyIBBPZFAKSGMZEQ-UHFFFAOYSA-N
MW342.44 g/mol
LogP3.36
Rot. Bonds5

About [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate

[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (PubChem CID 45351677) has the molecular formula C20H26N2O3 and a molecular weight of 342.44 g/mol. Its IUPAC name is [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.

Molecular Properties

Compound Name[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
PubChem CID45351677
Molecular FormulaC20H26N2O3
Molecular Weight342.44 g/mol
Exact Mass342.19
IUPAC Name[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
SMILESCCCNC(=O)C(C)OC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3
InChIInChI=1S/C20H26N2O3/c1-4-9-21-19(23)13(3)25-20(24)14-6-8-18-16(11-14)15-10-12(2)5-7-17(15)22-18/h6,8,11-13,22H,4-5,7,9-10H2,1-3H3,(H,21,23)
InChIKeyIBBPZFAKSGMZEQ-UHFFFAOYSA-N
XLogP3.36
TPSA71.19 Ų
H-Bond Donors2
H-Bond Acceptors3
Rotatable Bonds5
Heavy Atoms25
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500342.44
LogP ≤ 53.36
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

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

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Related Compounds

6-methyl-N-propyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 18104801
(6R)-N-(2-acetamidoethyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 41090432
[2-(2-methylpropylamino)-2-oxoethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649029
[2-oxo-2-(propan-2-ylamino)ethyl] (6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 2649013
6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 4052175
N-[(1,1-dioxothietan-3-yl)methyl]-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 154765988
N'-acetyl-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbohydrazide
CID 17433866
[2-oxo-2-(pentan-3-ylamino)ethyl] (6R)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 51660182
methyl 3-[[(6S)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carbonyl]amino]benzoate
CID 30805049
[2-oxo-2-(3,4,5-trimethoxyphenyl)ethyl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate
CID 16541981
N,N-bis(2-hydroxyethyl)-6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 110878264
6-methyl-N-(oxolan-2-ylmethyl)-6,7,8,9-tetrahydro-5H-carbazole-3-carboxamide
CID 4786373

Frequently Asked Questions

What is the IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The IUPAC name of [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate (CID 45351677) is [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate.
What is the SMILES notation for [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The canonical SMILES for [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is CCCNC(=O)C(C)OC(=O)c1ccc2[nH]c3c(c2c1)CC(C)CC3.
What is the InChIKey of [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
The InChIKey is IBBPZFAKSGMZEQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H26N2O3/c1-4-9-21-19(23)13(3)25-20(24)14-6-8-18-16(11-14)15-10-12(2)5-7-17(15)22-18/h6,8,11-13,22H,4-5,7,9-10H2,1-3H3,(H,21,23).
What are the key properties of [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate?
[1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate has a molecular weight of 342.44 g/mol, XLogP of 3.36, 5 rotatable bonds, 2 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for [1-oxo-1-(propylamino)propan-2-yl] 6-methyl-6,7,8,9-tetrahydro-5H-carbazole-3-carboxylate is sourced from PubChem (CID 45351677), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).