(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

C35H42N6 — CID 10437451

IUPAC(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCN1CC[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(C)c3ccccc34)c3ccccc3N(C)[C@@H]12
InChIInChI=1S/C35H42N6/c1-37-21-18-34(35-19-22-39(3)32(35)41(5)28-16-9-7-12-24(28)35)26-14-10-13-25(29(26)36-30(34)37)33-17-20-38(2)31(33)40(4)27-15-8-6-11-23(27)33/h6-16,30-32,36H,17-22H2,1-5H3/t30-,31+,32+,33-,34+,35+/m0/s1
InChIKeyDLRDWTSPLDTPEG-ZPXOPYALSA-N
MW546.76 g/mol
LogP4.46
Rot. Bonds2

About (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole

(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (PubChem CID 10437451) has the molecular formula C35H42N6 and a molecular weight of 546.76 g/mol. Its IUPAC name is (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
PubChem CID10437451
Molecular FormulaC35H42N6
Molecular Weight546.76 g/mol
Exact Mass546.35
IUPAC Name(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole
SMILESCN1CC[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(C)c3ccccc34)c3ccccc3N(C)[C@@H]12
InChIInChI=1S/C35H42N6/c1-37-21-18-34(35-19-22-39(3)32(35)41(5)28-16-9-7-12-24(28)35)26-14-10-13-25(29(26)36-30(34)37)33-17-20-38(2)31(33)40(4)27-15-8-6-11-23(27)33/h6-16,30-32,36H,17-22H2,1-5H3/t30-,31+,32+,33-,34+,35+/m0/s1
InChIKeyDLRDWTSPLDTPEG-ZPXOPYALSA-N
XLogP4.46
TPSA28.23 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms41
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500546.76
LogP ≤ 54.46
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Analyze (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The IUPAC name of (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole (CID 10437451) is (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole.
What is the SMILES notation for (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The canonical SMILES for (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is CN1CC[C@@]2(c3cccc4c3N[C@H]3N(C)CC[C@@]43[C@@]34CCN(C)[C@@H]3N(C)c3ccccc34)c3ccccc3N(C)[C@@H]12.
What is the InChIKey of (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
The InChIKey is DLRDWTSPLDTPEG-ZPXOPYALSA-N. The full InChI is InChI=1S/C35H42N6/c1-37-21-18-34(35-19-22-39(3)32(35)41(5)28-16-9-7-12-24(28)35)26-14-10-13-25(29(26)36-30(34)37)33-17-20-38(2)31(33)40(4)27-15-8-6-11-23(27)33/h6-16,30-32,36H,17-22H2,1-5H3/t30-,31+,32+,33-,34+,35+/m0/s1.
What are the key properties of (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole?
(3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole has a molecular weight of 546.76 g/mol, XLogP of 4.46, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aS,8bS)-5,8b-bis[(3aR,8bR)-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-8b-yl]-3-methyl-1,2,3a,4-tetrahydropyrrolo[2,3-b]indole is sourced from PubChem (CID 10437451), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).