oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate

C19H27N3O6 — CID 18642591

IUPACoxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
SMILESCCCOC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C.O=C(O)C(=O)O
InChIInChI=1S/C17H25N3O2.C2H2O4/c1-5-10-22-16(21)18-12-6-7-14-13(11-12)17(2)8-9-19(3)15(17)20(14)4;3-1(4)2(5)6/h6-7,11,15H,5,8-10H2,1-4H3,(H,18,21);(H,3,4)(H,5,6)/t15-,17+;/m0./s1
InChIKeyLHPYGWBBKMSUNP-KPVRICSOSA-N
MW393.44 g/mol
LogP2.17
Rot. Bonds3

About oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate

oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate (PubChem CID 18642591) has the molecular formula C19H27N3O6 and a molecular weight of 393.44 g/mol. Its IUPAC name is oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate.

Molecular Properties

Compound Nameoxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
PubChem CID18642591
Molecular FormulaC19H27N3O6
Molecular Weight393.44 g/mol
Exact Mass393.19
IUPAC Nameoxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
SMILESCCCOC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C.O=C(O)C(=O)O
InChIInChI=1S/C17H25N3O2.C2H2O4/c1-5-10-22-16(21)18-12-6-7-14-13(11-12)17(2)8-9-19(3)15(17)20(14)4;3-1(4)2(5)6/h6-7,11,15H,5,8-10H2,1-4H3,(H,18,21);(H,3,4)(H,5,6)/t15-,17+;/m0./s1
InChIKeyLHPYGWBBKMSUNP-KPVRICSOSA-N
XLogP2.17
TPSA119.41 Ų
H-Bond Donors3
H-Bond Acceptors6
Rotatable Bonds3
Heavy Atoms28
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500393.44
LogP ≤ 52.17
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

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Related Compounds

morpholin-4-yl N-[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate
CID 70359937
[(3aS,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamoyl N-cyclohexyl-N-methylcarbamate
CID 22841986
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-phenylmethoxyphenyl)carbamate
CID 10503416
[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-ethylcarbamate
CID 11392125
[(8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-methylcarbamate
CID 14107712
bis[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] carbonate
CID 67794082
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(3-cyanophenyl)carbamate
CID 46880535
(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol;(E)-but-2-enedioic acid
CID 45105103
bis((3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-ol);(E)-but-2-enedioic acid
CID 160561071
[(3aR,8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(2,6-dimethylphenyl)carbamate
CID 14349781
[[(8bS)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]-heptylamino]carbamic acid
CID 67695448
[(3aR,8bS)-4,8b-dimethyl-3-(2-phenylethyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl] N-(4-hexoxyphenyl)carbamate
CID 46880681

Frequently Asked Questions

What is the IUPAC name of oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate?
The IUPAC name of oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate (CID 18642591) is oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate.
What is the SMILES notation for oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate?
The canonical SMILES for oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate is CCCOC(=O)Nc1ccc2c(c1)[C@@]1(C)CCN(C)[C@H]1N2C.O=C(O)C(=O)O.
What is the InChIKey of oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate?
The InChIKey is LHPYGWBBKMSUNP-KPVRICSOSA-N. The full InChI is InChI=1S/C17H25N3O2.C2H2O4/c1-5-10-22-16(21)18-12-6-7-14-13(11-12)17(2)8-9-19(3)15(17)20(14)4;3-1(4)2(5)6/h6-7,11,15H,5,8-10H2,1-4H3,(H,18,21);(H,3,4)(H,5,6)/t15-,17+;/m0./s1.
What are the key properties of oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate?
oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate has a molecular weight of 393.44 g/mol, XLogP of 2.17, 3 rotatable bonds, 3 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for oxalic acid;propyl N-[(3aS,8bR)-3,4,8b-trimethyl-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-7-yl]carbamate is sourced from PubChem (CID 18642591), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).