1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide

C32H29N3O2S — CID 11814240

IUPAC1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C32H29N3O2S/c1-22(25-12-6-3-7-13-25)34-32(36)30-19-27-18-28(37-21-23-9-4-2-5-10-23)15-16-29(27)35(30)20-24-11-8-14-26(17-24)31(33)38/h2-19,22H,20-21H2,1H3,(H2,33,38)(H,34,36)/t22-/m0/s1
InChIKeyLRFUGRBYSOMJEJ-QFIPXVFZSA-N
MW519.67 g/mol
LogP6.39
Rot. Bonds9

About 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide

1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide (PubChem CID 11814240) has the molecular formula C32H29N3O2S and a molecular weight of 519.67 g/mol. Its IUPAC name is 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide.

Molecular Properties

Compound Name1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide
PubChem CID11814240
Molecular FormulaC32H29N3O2S
Molecular Weight519.67 g/mol
Exact Mass519.20
IUPAC Name1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide
SMILESC[C@H](NC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(N)=S)c1)c1ccccc1
InChIInChI=1S/C32H29N3O2S/c1-22(25-12-6-3-7-13-25)34-32(36)30-19-27-18-28(37-21-23-9-4-2-5-10-23)15-16-29(27)35(30)20-24-11-8-14-26(17-24)31(33)38/h2-19,22H,20-21H2,1H3,(H2,33,38)(H,34,36)/t22-/m0/s1
InChIKeyLRFUGRBYSOMJEJ-QFIPXVFZSA-N
XLogP6.39
TPSA69.28 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds9
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500519.67
LogP ≤ 56.39
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide?
The IUPAC name of 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide (CID 11814240) is 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide.
What is the SMILES notation for 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide?
The canonical SMILES for 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide is C[C@H](NC(=O)c1cc2cc(OCc3ccccc3)ccc2n1Cc1cccc(C(N)=S)c1)c1ccccc1.
What is the InChIKey of 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide?
The InChIKey is LRFUGRBYSOMJEJ-QFIPXVFZSA-N. The full InChI is InChI=1S/C32H29N3O2S/c1-22(25-12-6-3-7-13-25)34-32(36)30-19-27-18-28(37-21-23-9-4-2-5-10-23)15-16-29(27)35(30)20-24-11-8-14-26(17-24)31(33)38/h2-19,22H,20-21H2,1H3,(H2,33,38)(H,34,36)/t22-/m0/s1.
What are the key properties of 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide?
1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide has a molecular weight of 519.67 g/mol, XLogP of 6.39, 9 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 1-[(3-carbamothioylphenyl)methyl]-N-[(1S)-1-phenylethyl]-5-phenylmethoxyindole-2-carboxamide is sourced from PubChem (CID 11814240), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).