(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

C22H28Br2N2S — CID 70042033

IUPAC(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCCc1[nH]c2c(Br)c(Br)cc3c2c1C[C@@H]1[C@@H]3CC(CSC)CN1CC1CC1
InChIInChI=1S/C22H28Br2N2S/c1-3-18-16-8-19-14(15-7-17(23)21(24)22(25-18)20(15)16)6-13(11-27-2)10-26(19)9-12-4-5-12/h7,12-14,19,25H,3-6,8-11H2,1-2H3/t13?,14-,19-/m1/s1
InChIKeyCKPCSRHKRFOEKJ-SCDSDKBDSA-N
MW512.36 g/mol
LogP6.36
Rot. Bonds5

About (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline

(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (PubChem CID 70042033) has the molecular formula C22H28Br2N2S and a molecular weight of 512.36 g/mol. Its IUPAC name is (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.

Molecular Properties

Compound Name(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
PubChem CID70042033
Molecular FormulaC22H28Br2N2S
Molecular Weight512.36 g/mol
Exact Mass510.03
IUPAC Name(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline
SMILESCCc1[nH]c2c(Br)c(Br)cc3c2c1C[C@@H]1[C@@H]3CC(CSC)CN1CC1CC1
InChIInChI=1S/C22H28Br2N2S/c1-3-18-16-8-19-14(15-7-17(23)21(24)22(25-18)20(15)16)6-13(11-27-2)10-26(19)9-12-4-5-12/h7,12-14,19,25H,3-6,8-11H2,1-2H3/t13?,14-,19-/m1/s1
InChIKeyCKPCSRHKRFOEKJ-SCDSDKBDSA-N
XLogP6.36
TPSA19.03 Ų
H-Bond Donors1
H-Bond Acceptors2
Rotatable Bonds5
Heavy Atoms27
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500512.36
LogP ≤ 56.36
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 102

Analyze (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline with MolForge

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Frequently Asked Questions

What is the IUPAC name of (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The IUPAC name of (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline (CID 70042033) is (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline.
What is the SMILES notation for (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The canonical SMILES for (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is CCc1[nH]c2c(Br)c(Br)cc3c2c1C[C@@H]1[C@@H]3CC(CSC)CN1CC1CC1.
What is the InChIKey of (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
The InChIKey is CKPCSRHKRFOEKJ-SCDSDKBDSA-N. The full InChI is InChI=1S/C22H28Br2N2S/c1-3-18-16-8-19-14(15-7-17(23)21(24)22(25-18)20(15)16)6-13(11-27-2)10-26(19)9-12-4-5-12/h7,12-14,19,25H,3-6,8-11H2,1-2H3/t13?,14-,19-/m1/s1.
What are the key properties of (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline?
(6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline has a molecular weight of 512.36 g/mol, XLogP of 6.36, 5 rotatable bonds, 1 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for (6aR,10aR)-2,3-dibromo-7-(cyclopropylmethyl)-5-ethyl-9-(methylsulfanylmethyl)-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline is sourced from PubChem (CID 70042033), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).