1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

C22H23ClN6OS — CID 1202545

IUPAC1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyGJNBAISSZRNGTM-UYAOXDASSA-N
MW454.99 g/mol
LogP3.55
Rot. Bonds4

About 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone

1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (PubChem CID 1202545) has the molecular formula C22H23ClN6OS and a molecular weight of 454.99 g/mol. Its IUPAC name is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.

Molecular Properties

Compound Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
PubChem CID1202545
Molecular FormulaC22H23ClN6OS
Molecular Weight454.99 g/mol
Exact Mass454.13
IUPAC Name1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone
SMILESCc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1
InChIInChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3/t18-,20-/m1/s1
InChIKeyGJNBAISSZRNGTM-UYAOXDASSA-N
XLogP3.55
TPSA67.15 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds4
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500454.99
LogP ≤ 53.55
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Analyze 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone with MolForge

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Frequently Asked Questions

What is the IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The IUPAC name of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone (CID 1202545) is 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone.
What is the SMILES notation for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The canonical SMILES for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is Cc1ccc2c(c1)[C@H]1CN(C)CC[C@H]1N2C(=O)CSc1nnnn1-c1ccc(Cl)cc1.
What is the InChIKey of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
The InChIKey is GJNBAISSZRNGTM-UYAOXDASSA-N. The full InChI is InChI=1S/C22H23ClN6OS/c1-14-3-8-19-17(11-14)18-12-27(2)10-9-20(18)28(19)21(30)13-31-22-24-25-26-29(22)16-6-4-15(23)5-7-16/h3-8,11,18,20H,9-10,12-13H2,1-2H3/t18-,20-/m1/s1.
What are the key properties of 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone?
1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone has a molecular weight of 454.99 g/mol, XLogP of 3.55, 4 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(4aR,9bS)-2,8-dimethyl-3,4,4a,9b-tetrahydro-1H-pyrido[4,3-b]indol-5-yl]-2-[1-(4-chlorophenyl)tetrazol-5-yl]sulfanylethanone is sourced from PubChem (CID 1202545), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).