bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate

C27H34N4O3 — CID 67794082

IUPACbis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)Oc4ccc5c(c4)[C@]4(C)CCN(C)[C@@H]4N5C)ccc3N(C)[C@@H]12
InChIInChI=1S/C27H34N4O3/c1-26-11-13-28(3)23(26)30(5)21-9-7-17(15-19(21)26)33-25(32)34-18-8-10-22-20(16-18)27(2)12-14-29(4)24(27)31(22)6/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,26+,27+/m1/s1
InChIKeyNHGVWVBESKFVCA-KAHCWPQKSA-N
MW462.59 g/mol
LogP4.00
Rot. Bonds2

About bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate

bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate (PubChem CID 67794082) has the molecular formula C27H34N4O3 and a molecular weight of 462.59 g/mol. Its IUPAC name is bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate.

Molecular Properties

Compound Namebis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
PubChem CID67794082
Molecular FormulaC27H34N4O3
Molecular Weight462.59 g/mol
Exact Mass462.26
IUPAC Namebis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
SMILESCN1CC[C@@]2(C)c3cc(OC(=O)Oc4ccc5c(c4)[C@]4(C)CCN(C)[C@@H]4N5C)ccc3N(C)[C@@H]12
InChIInChI=1S/C27H34N4O3/c1-26-11-13-28(3)23(26)30(5)21-9-7-17(15-19(21)26)33-25(32)34-18-8-10-22-20(16-18)27(2)12-14-29(4)24(27)31(22)6/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,26+,27+/m1/s1
InChIKeyNHGVWVBESKFVCA-KAHCWPQKSA-N
XLogP4.00
TPSA48.49 Ų
H-Bond Donors
H-Bond Acceptors7
Rotatable Bonds2
Heavy Atoms34
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500462.59
LogP ≤ 54.00
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 107

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate?
The IUPAC name of bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate (CID 67794082) is bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate.
What is the SMILES notation for bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate?
The canonical SMILES for bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate is CN1CC[C@@]2(C)c3cc(OC(=O)Oc4ccc5c(c4)[C@]4(C)CCN(C)[C@@H]4N5C)ccc3N(C)[C@@H]12.
What is the InChIKey of bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate?
The InChIKey is NHGVWVBESKFVCA-KAHCWPQKSA-N. The full InChI is InChI=1S/C27H34N4O3/c1-26-11-13-28(3)23(26)30(5)21-9-7-17(15-19(21)26)33-25(32)34-18-8-10-22-20(16-18)27(2)12-14-29(4)24(27)31(22)6/h7-10,15-16,23-24H,11-14H2,1-6H3/t23-,24-,26+,27+/m1/s1.
What are the key properties of bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate?
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate has a molecular weight of 462.59 g/mol, XLogP of 4.00, 2 rotatable bonds, 0 hydrogen bond donors, and 7 hydrogen bond acceptors.
Where does this data come from?
All data for bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate is sourced from PubChem (CID 67794082), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).