[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate

C23H27ClN4O2 — CID 57216574

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NC4NCCc5cc(Cl)ccc54)ccc3N(C)[C@@H]12
InChIInChI=1S/C23H27ClN4O2/c1-23-9-11-27(2)21(23)28(3)19-7-5-16(13-18(19)23)30-22(29)26-20-17-6-4-15(24)12-14(17)8-10-25-20/h4-7,12-13,20-21,25H,8-11H2,1-3H3,(H,26,29)/t20?,21-,23+/m1/s1
InChIKeyAIEYBZQROXMANV-VBFAWGIDSA-N
MW426.95 g/mol
LogP3.64
Rot. Bonds2

About [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate (PubChem CID 57216574) has the molecular formula C23H27ClN4O2 and a molecular weight of 426.95 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate
PubChem CID57216574
Molecular FormulaC23H27ClN4O2
Molecular Weight426.95 g/mol
Exact Mass426.18
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NC4NCCc5cc(Cl)ccc54)ccc3N(C)[C@@H]12
InChIInChI=1S/C23H27ClN4O2/c1-23-9-11-27(2)21(23)28(3)19-7-5-16(13-18(19)23)30-22(29)26-20-17-6-4-15(24)12-14(17)8-10-25-20/h4-7,12-13,20-21,25H,8-11H2,1-3H3,(H,26,29)/t20?,21-,23+/m1/s1
InChIKeyAIEYBZQROXMANV-VBFAWGIDSA-N
XLogP3.64
TPSA56.84 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500426.95
LogP ≤ 53.64
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Analyze [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate (CID 57216574) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate.
What is the SMILES notation for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate is CN1CC[C@@]2(C)c3cc(OC(=O)NC4NCCc5cc(Cl)ccc54)ccc3N(C)[C@@H]12.
What is the InChIKey of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate?
The InChIKey is AIEYBZQROXMANV-VBFAWGIDSA-N. The full InChI is InChI=1S/C23H27ClN4O2/c1-23-9-11-27(2)21(23)28(3)19-7-5-16(13-18(19)23)30-22(29)26-20-17-6-4-15(24)12-14(17)8-10-25-20/h4-7,12-13,20-21,25H,8-11H2,1-3H3,(H,26,29)/t20?,21-,23+/m1/s1.
What are the key properties of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate has a molecular weight of 426.95 g/mol, XLogP of 3.64, 2 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(6-chloro-1,2,3,4-tetrahydroisoquinolin-1-yl)carbamate is sourced from PubChem (CID 57216574), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).