methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

C23H25NO4S — CID 69164121

IUPACmethyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCCC(n1c2c(c3cc(C(=O)OC)ccc31)CCCC2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-3-22(29(26,27)17-9-5-4-6-10-17)24-20-12-8-7-11-18(20)19-15-16(23(25)28-2)13-14-21(19)24/h4-6,9-10,13-15,22H,3,7-8,11-12H2,1-2H3
InChIKeyQQDVBTSZQBXHMD-UHFFFAOYSA-N
MW411.52 g/mol
LogP4.69
Rot. Bonds5

About methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate

methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (PubChem CID 69164121) has the molecular formula C23H25NO4S and a molecular weight of 411.52 g/mol. Its IUPAC name is methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.

Molecular Properties

Compound Namemethyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
PubChem CID69164121
Molecular FormulaC23H25NO4S
Molecular Weight411.52 g/mol
Exact Mass411.15
IUPAC Namemethyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate
SMILESCCC(n1c2c(c3cc(C(=O)OC)ccc31)CCCC2)S(=O)(=O)c1ccccc1
InChIInChI=1S/C23H25NO4S/c1-3-22(29(26,27)17-9-5-4-6-10-17)24-20-12-8-7-11-18(20)19-15-16(23(25)28-2)13-14-21(19)24/h4-6,9-10,13-15,22H,3,7-8,11-12H2,1-2H3
InChIKeyQQDVBTSZQBXHMD-UHFFFAOYSA-N
XLogP4.69
TPSA65.37 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds5
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500411.52
LogP ≤ 54.69
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Frequently Asked Questions

What is the IUPAC name of methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The IUPAC name of methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate (CID 69164121) is methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate.
What is the SMILES notation for methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The canonical SMILES for methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is CCC(n1c2c(c3cc(C(=O)OC)ccc31)CCCC2)S(=O)(=O)c1ccccc1.
What is the InChIKey of methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
The InChIKey is QQDVBTSZQBXHMD-UHFFFAOYSA-N. The full InChI is InChI=1S/C23H25NO4S/c1-3-22(29(26,27)17-9-5-4-6-10-17)24-20-12-8-7-11-18(20)19-15-16(23(25)28-2)13-14-21(19)24/h4-6,9-10,13-15,22H,3,7-8,11-12H2,1-2H3.
What are the key properties of methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate?
methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate has a molecular weight of 411.52 g/mol, XLogP of 4.69, 5 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for methyl 9-[1-(benzenesulfonyl)propyl]-5,6,7,8-tetrahydrocarbazole-3-carboxylate is sourced from PubChem (CID 69164121), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).