CID 156644968

C29H36N3Pb — CID 156644968

IUPAC—
SMILESCC1CC2CC(C)CC(Nc3ccc(C4c5[nH]c6ccccc6c5CCN4C[Pb])cc3)(C1)C2
InChIInChI=1S/C29H36N3.Pb/c1-19-14-21-15-20(2)17-29(16-19,18-21)31-23-10-8-22(9-11-23)28-27-25(12-13-32(28)3)24-6-4-5-7-26(24)30-27;/h4-11,19-21,28,30-31H,3,12-18H2,1-2H3;
InChIKeyGIDOAXAHFIIJKQ-UHFFFAOYSA-N
MW633.83 g/mol
LogP6.26
Rot. Bonds4

About CID 156644968

CID 156644968 (PubChem CID 156644968) has the molecular formula C29H36N3Pb and a molecular weight of 633.83 g/mol.

Molecular Properties

Compound NameCID 156644968
PubChem CID156644968
Molecular FormulaC29H36N3Pb
Molecular Weight633.83 g/mol
Exact Mass634.27
IUPAC Name—
SMILESCC1CC2CC(C)CC(Nc3ccc(C4c5[nH]c6ccccc6c5CCN4C[Pb])cc3)(C1)C2
InChIInChI=1S/C29H36N3.Pb/c1-19-14-21-15-20(2)17-29(16-19,18-21)31-23-10-8-22(9-11-23)28-27-25(12-13-32(28)3)24-6-4-5-7-26(24)30-27;/h4-11,19-21,28,30-31H,3,12-18H2,1-2H3;
InChIKeyGIDOAXAHFIIJKQ-UHFFFAOYSA-N
XLogP6.26
TPSA31.06 Ų
H-Bond Donors2
H-Bond Acceptors2
Rotatable Bonds4
Heavy Atoms33
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500633.83
LogP ≤ 56.26
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 102

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

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Related Compounds

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1-[(1S,3S)-1-[4-(1-adamantylamino)phenyl]-3-(cyclopropylmethyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]-2-chloroethanone
CID 164823362
N-[4-[[1-(4-fluorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]methyl]phenyl]acetamide
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2-[(1R)-1-(4-chlorophenyl)-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]ethanol
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2-methyl-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indole
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N-[4-[(1R)-2-but-3-enyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-1-yl]phenyl]-1-prop-2-enylazetidin-3-amine
CID 167072875
1-[(1S)-1-phenyl-1,3,4,9-tetrahydropyrido[3,4-b]indol-2-yl]butan-1-one
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Frequently Asked Questions

What is the IUPAC name of CID 156644968?
The IUPAC name of CID 156644968 (CID 156644968) is not available.
What is the SMILES notation for CID 156644968?
The canonical SMILES for CID 156644968 is CC1CC2CC(C)CC(Nc3ccc(C4c5[nH]c6ccccc6c5CCN4C[Pb])cc3)(C1)C2.
What is the InChIKey of CID 156644968?
The InChIKey is GIDOAXAHFIIJKQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H36N3.Pb/c1-19-14-21-15-20(2)17-29(16-19,18-21)31-23-10-8-22(9-11-23)28-27-25(12-13-32(28)3)24-6-4-5-7-26(24)30-27;/h4-11,19-21,28,30-31H,3,12-18H2,1-2H3;.
What are the key properties of CID 156644968?
CID 156644968 has a molecular weight of 633.83 g/mol, XLogP of 6.26, 4 rotatable bonds, 2 hydrogen bond donors, and 2 hydrogen bond acceptors.
Where does this data come from?
All data for CID 156644968 is sourced from PubChem (CID 156644968), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).