N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

C27H26Cl2N6S — CID 17158659

About N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (PubChem CID 17158659) has the molecular formula C27H26Cl2N6S and a molecular weight of 537.52 g/mol. Its IUPAC name is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

Molecular Properties

• Compound Name: N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
• PubChem CID: 17158659
• Molecular Formula: C27H26Cl2N6S
• Molecular Weight: 537.52 g/mol
• Exact Mass: 536.13
• IUPAC Name: N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine
• SMILES: Cc1c(CNCCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl
• InChI: InChI=1S/C27H26Cl2N6S/c1-19-24(17-30-14-7-15-36-27-31-32-33-35(27)22-8-3-2-4-9-22)23-10-5-6-11-26(23)34(19)18-20-12-13-21(28)16-25(20)29/h2-6,8-13,16,30H,7,14-15,17-18H2,1H3
• InChIKey: ULONPTVTKUPTQH-UHFFFAOYSA-N
• XLogP: 6.55
• TPSA: 60.56 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 7
• Rotatable Bonds: 10
• Heavy Atoms: 36
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	537.52
LogP ≤ 5	6.55
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	7

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?

The IUPAC name of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine (CID 17158659) is N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine.

What is the SMILES notation for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?

The canonical SMILES for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is Cc1c(CNCCCSc2nnnn2-c2ccccc2)c2ccccc2n1Cc1ccc(Cl)cc1Cl.

What is the InChIKey of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?

The InChIKey is ULONPTVTKUPTQH-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H26Cl2N6S/c1-19-24(17-30-14-7-15-36-27-31-32-33-35(27)22-8-3-2-4-9-22)23-10-5-6-11-26(23)34(19)18-20-12-13-21(28)16-25(20)29/h2-6,8-13,16,30H,7,14-15,17-18H2,1H3.

What are the key properties of N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine?

N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine has a molecular weight of 537.52 g/mol, XLogP of 6.55, 10 rotatable bonds, 1 hydrogen bond donors, and 7 hydrogen bond acceptors.

Where does this data come from?

All data for N-[[1-[(2,4-dichlorophenyl)methyl]-2-methylindol-3-yl]methyl]-3-(1-phenyltetrazol-5-yl)sulfanylpropan-1-amine is sourced from PubChem (CID 17158659), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).