methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C20H28N2O4S — CID 57402503

IUPACmethyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)C(C)C)CCCC1
InChIInChI=1S/C20H28N2O4S/c1-14(2)27(24,25)21-11-6-12-22-18-8-5-4-7-16(18)17-13-15(20(23)26-3)9-10-19(17)22/h9-10,13-14,21H,4-8,11-12H2,1-3H3
InChIKeyLWVBQLHGGKAIEP-UHFFFAOYSA-N
MW392.52 g/mol
LogP3.02
Rot. Bonds7

About methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 57402503) has the molecular formula C20H28N2O4S and a molecular weight of 392.52 g/mol. Its IUPAC name is methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID57402503
Molecular FormulaC20H28N2O4S
Molecular Weight392.52 g/mol
Exact Mass392.18
IUPAC Namemethyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCOC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)C(C)C)CCCC1
InChIInChI=1S/C20H28N2O4S/c1-14(2)27(24,25)21-11-6-12-22-18-8-5-4-7-16(18)17-13-15(20(23)26-3)9-10-19(17)22/h9-10,13-14,21H,4-8,11-12H2,1-3H3
InChIKeyLWVBQLHGGKAIEP-UHFFFAOYSA-N
XLogP3.02
TPSA77.40 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500392.52
LogP ≤ 53.02
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 57402503) is methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is COC(=O)c1ccc2c(c1)c1c(n2CCCNS(=O)(=O)C(C)C)CCCC1.
What is the InChIKey of methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is LWVBQLHGGKAIEP-UHFFFAOYSA-N. The full InChI is InChI=1S/C20H28N2O4S/c1-14(2)27(24,25)21-11-6-12-22-18-8-5-4-7-16(18)17-13-15(20(23)26-3)9-10-19(17)22/h9-10,13-14,21H,4-8,11-12H2,1-3H3.
What are the key properties of methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 392.52 g/mol, XLogP of 3.02, 7 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[3-(propan-2-ylsulfonylamino)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 57402503), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).