(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

C23H34N6 — CID 54597665

IUPAC(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(-n3cc(CN4CCCCCC4)nn3)cc12
InChIInChI=1S/C23H34N6/c1-4-23-11-14-26(2)22(23)27(3)21-10-9-19(15-20(21)23)29-17-18(24-25-29)16-28-12-7-5-6-8-13-28/h9-10,15,17,22H,4-8,11-14,16H2,1-3H3/t22-,23+/m1/s1
InChIKeyVGDBGKMSXVAFOP-PKTZIBPZSA-N
MW394.57 g/mol
LogP3.40
Rot. Bonds4

About (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole

(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (PubChem CID 54597665) has the molecular formula C23H34N6 and a molecular weight of 394.57 g/mol. Its IUPAC name is (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.

Molecular Properties

Compound Name(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
PubChem CID54597665
Molecular FormulaC23H34N6
Molecular Weight394.57 g/mol
Exact Mass394.28
IUPAC Name(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole
SMILESCC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(-n3cc(CN4CCCCCC4)nn3)cc12
InChIInChI=1S/C23H34N6/c1-4-23-11-14-26(2)22(23)27(3)21-10-9-19(15-20(21)23)29-17-18(24-25-29)16-28-12-7-5-6-8-13-28/h9-10,15,17,22H,4-8,11-14,16H2,1-3H3/t22-,23+/m1/s1
InChIKeyVGDBGKMSXVAFOP-PKTZIBPZSA-N
XLogP3.40
TPSA40.43 Ų
H-Bond Donors
H-Bond Acceptors6
Rotatable Bonds4
Heavy Atoms29
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500394.57
LogP ≤ 53.40
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 106

Analyze (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole with MolForge

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Frequently Asked Questions

What is the IUPAC name of (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The IUPAC name of (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole (CID 54597665) is (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole.
What is the SMILES notation for (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The canonical SMILES for (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is CC[C@@]12CCN(C)[C@@H]1N(C)c1ccc(-n3cc(CN4CCCCCC4)nn3)cc12.
What is the InChIKey of (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
The InChIKey is VGDBGKMSXVAFOP-PKTZIBPZSA-N. The full InChI is InChI=1S/C23H34N6/c1-4-23-11-14-26(2)22(23)27(3)21-10-9-19(15-20(21)23)29-17-18(24-25-29)16-28-12-7-5-6-8-13-28/h9-10,15,17,22H,4-8,11-14,16H2,1-3H3/t22-,23+/m1/s1.
What are the key properties of (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole?
(3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole has a molecular weight of 394.57 g/mol, XLogP of 3.40, 4 rotatable bonds, 0 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (3aR,8bS)-7-[4-(azepan-1-ylmethyl)triazol-1-yl]-8b-ethyl-3,4-dimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indole is sourced from PubChem (CID 54597665), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).