tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

C34H38N2O4 — CID 102294020

IUPACtert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCc1ccc2c(c1)[C@@]1(CCC(=O)c3ccccc3)CCN(C(=O)OC(C)(C)C)[C@H]1N2CCC(=O)c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-24-15-16-28-27(23-24)34(19-17-29(37)25-11-7-5-8-12-25)20-22-36(32(39)40-33(2,3)4)31(34)35(28)21-18-30(38)26-13-9-6-10-14-26/h5-16,23,31H,17-22H2,1-4H3/t31-,34-/m1/s1
InChIKeyODWOTXUCHQMPSZ-QIKUIUABSA-N
MW538.69 g/mol
LogP6.96
Rot. Bonds8

About tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate

tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (PubChem CID 102294020) has the molecular formula C34H38N2O4 and a molecular weight of 538.69 g/mol. Its IUPAC name is tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.

Molecular Properties

Compound Nametert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
PubChem CID102294020
Molecular FormulaC34H38N2O4
Molecular Weight538.69 g/mol
Exact Mass538.28
IUPAC Nametert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate
SMILESCc1ccc2c(c1)[C@@]1(CCC(=O)c3ccccc3)CCN(C(=O)OC(C)(C)C)[C@H]1N2CCC(=O)c1ccccc1
InChIInChI=1S/C34H38N2O4/c1-24-15-16-28-27(23-24)34(19-17-29(37)25-11-7-5-8-12-25)20-22-36(32(39)40-33(2,3)4)31(34)35(28)21-18-30(38)26-13-9-6-10-14-26/h5-16,23,31H,17-22H2,1-4H3/t31-,34-/m1/s1
InChIKeyODWOTXUCHQMPSZ-QIKUIUABSA-N
XLogP6.96
TPSA66.92 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms40
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.69
LogP ≤ 56.96
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

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Launch Full Analysis

Related Compounds

ditert-butyl (3aR,8bR)-8b-iodo-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3,4-dicarboxylate
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1-O-tert-butyl 2-O-phenacyl (2S,4R)-4-fluoropyrrolidine-1,2-dicarboxylate
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tert-butyl (2S)-2-benzoylazetidine-1-carboxylate
CID 137368495
1-[4,8b-bis[(3-methylphenyl)methyl]-2,3a-dihydro-1H-pyrrolo[2,3-b]indol-3-yl]pentan-1-one
CID 155565601
tert-butyl 4-phenacylpiperidine-1-carboxylate
CID 137373276
1-O-tert-butyl 3-O-ethyl (2S,3S,4R)-4-ethyl-2-phenylpyrrolidine-1,3-dicarboxylate
CID 132821013
1-O-tert-butyl 2-O-[2-[4-[4-[4-[(2S)-1-methylpyrrolidin-2-yl]-4-oxobutanoyl]phenyl]phenyl]-2-oxoethyl] (2S)-pyrrolidine-1,2-dicarboxylate
CID 58498822
tert-butyl 4-oxo-4-phenylbutanoate
CID 11746573
tert-butyl 4,4-difluoro-2-phenylpiperidine-1-carboxylate
CID 67505810
1-O-tert-butyl 2-O-ethyl (2R)-4-phenylsulfanylpyrrolidine-1,2-dicarboxylate
CID 88936156
tert-butyl 3-benzoyl-4-oxo-8-azaspiro[4.5]decane-8-carboxylate
CID 10784563
tert-butyl (2S,3S)-2-benzyl-3-methoxy-3-methylpyrrolidine-1-carboxylate
CID 156749662

Frequently Asked Questions

What is the IUPAC name of tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The IUPAC name of tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate (CID 102294020) is tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate.
What is the SMILES notation for tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The canonical SMILES for tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is Cc1ccc2c(c1)[C@@]1(CCC(=O)c3ccccc3)CCN(C(=O)OC(C)(C)C)[C@H]1N2CCC(=O)c1ccccc1.
What is the InChIKey of tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
The InChIKey is ODWOTXUCHQMPSZ-QIKUIUABSA-N. The full InChI is InChI=1S/C34H38N2O4/c1-24-15-16-28-27(23-24)34(19-17-29(37)25-11-7-5-8-12-25)20-22-36(32(39)40-33(2,3)4)31(34)35(28)21-18-30(38)26-13-9-6-10-14-26/h5-16,23,31H,17-22H2,1-4H3/t31-,34-/m1/s1.
What are the key properties of tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate?
tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate has a molecular weight of 538.69 g/mol, XLogP of 6.96, 8 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl (3aR,8bR)-7-methyl-4,8b-bis(3-oxo-3-phenylpropyl)-2,3a-dihydro-1H-pyrrolo[2,3-b]indole-3-carboxylate is sourced from PubChem (CID 102294020), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).