2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole

C20H19NS — CID 167223145

IUPAC2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole
SMILESC=CC/C=C\c1c(C)[nH]c2ccc3c4c(sc3c12)CCC=C4
InChIInChI=1S/C20H19NS/c1-3-4-5-8-14-13(2)21-17-12-11-16-15-9-6-7-10-18(15)22-20(16)19(14)17/h3,5-6,8-9,11-12,21H,1,4,7,10H2,2H3/b8-5-
InChIKeySMAXPFGSOMZHHH-YVMONPNESA-N
MW305.45 g/mol
LogP6.24
Rot. Bonds3

About 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole

2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole (PubChem CID 167223145) has the molecular formula C20H19NS and a molecular weight of 305.45 g/mol. Its IUPAC name is 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole.

Molecular Properties

Compound Name2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole
PubChem CID167223145
Molecular FormulaC20H19NS
Molecular Weight305.45 g/mol
Exact Mass305.12
IUPAC Name2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole
SMILESC=CC/C=C\c1c(C)[nH]c2ccc3c4c(sc3c12)CCC=C4
InChIInChI=1S/C20H19NS/c1-3-4-5-8-14-13(2)21-17-12-11-16-15-9-6-7-10-18(15)22-20(16)19(14)17/h3,5-6,8-9,11-12,21H,1,4,7,10H2,2H3/b8-5-
InChIKeySMAXPFGSOMZHHH-YVMONPNESA-N
XLogP6.24
TPSA15.79 Ų
H-Bond Donors1
H-Bond Acceptors1
Rotatable Bonds3
Heavy Atoms22
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500305.45
LogP ≤ 56.24
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 101

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole?
The IUPAC name of 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole (CID 167223145) is 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole.
What is the SMILES notation for 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole?
The canonical SMILES for 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole is C=CC/C=C\c1c(C)[nH]c2ccc3c4c(sc3c12)CCC=C4.
What is the InChIKey of 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole?
The InChIKey is SMAXPFGSOMZHHH-YVMONPNESA-N. The full InChI is InChI=1S/C20H19NS/c1-3-4-5-8-14-13(2)21-17-12-11-16-15-9-6-7-10-18(15)22-20(16)19(14)17/h3,5-6,8-9,11-12,21H,1,4,7,10H2,2H3/b8-5-.
What are the key properties of 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole?
2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole has a molecular weight of 305.45 g/mol, XLogP of 6.24, 3 rotatable bonds, 1 hydrogen bond donors, and 1 hydrogen bond acceptors.
Where does this data come from?
All data for 2-methyl-1-[(1Z)-penta-1,4-dienyl]-8,9-dihydro-3H-[1]benzothiolo[2,3-e]indole is sourced from PubChem (CID 167223145), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).