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

C26H42N4O3 — CID 3074014

IUPAC[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIInChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)/t24-,26+/m1/s1
InChIKeyPLDHPJSOABLSHM-RSXGOPAZSA-N
MW458.65 g/mol
LogP3.82
Rot. Bonds10

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

[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate (PubChem CID 3074014) has the molecular formula C26H42N4O3 and a molecular weight of 458.65 g/mol. Its IUPAC name is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate.

Molecular Properties

Compound Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate
PubChem CID3074014
Molecular FormulaC26H42N4O3
Molecular Weight458.65 g/mol
Exact Mass458.33
IUPAC Name[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)ccc3N(C)[C@@H]12
InChIInChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)/t24-,26+/m1/s1
InChIKeyPLDHPJSOABLSHM-RSXGOPAZSA-N
XLogP3.82
TPSA57.28 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds10
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500458.65
LogP ≤ 53.82
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}

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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-(8-morpholin-4-yloctyl)carbamate?
The IUPAC name of [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate (CID 3074014) is [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)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-(8-morpholin-4-yloctyl)carbamate?
The canonical SMILES for [(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate is CN1CC[C@@]2(C)c3cc(OC(=O)NCCCCCCCCN4CCOCC4)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-(8-morpholin-4-yloctyl)carbamate?
The InChIKey is PLDHPJSOABLSHM-RSXGOPAZSA-N. The full InChI is InChI=1S/C26H42N4O3/c1-26-12-15-28(2)24(26)29(3)23-11-10-21(20-22(23)26)33-25(31)27-13-8-6-4-5-7-9-14-30-16-18-32-19-17-30/h10-11,20,24H,4-9,12-19H2,1-3H3,(H,27,31)/t24-,26+/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-(8-morpholin-4-yloctyl)carbamate?
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(8-morpholin-4-yloctyl)carbamate has a molecular weight of 458.65 g/mol, XLogP of 3.82, 10 rotatable bonds, 1 hydrogen bond donors, and 6 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-(8-morpholin-4-yloctyl)carbamate is sourced from PubChem (CID 3074014), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).