(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione

C29H22N4O3S2 — CID 90264288

IUPAC(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione
SMILESCN1C(=O)C23CC4(c5c[nH]c6ccccc56)c5ccccc5N(c5ccccc5)[C@@H]4N2C(=O)[C@H]1SC(=O)S3
InChIInChI=1S/C29H22N4O3S2/c1-31-24-23(34)33-25-28(16-29(33,26(31)35)38-27(36)37-24,20-15-30-21-13-7-5-11-18(20)21)19-12-6-8-14-22(19)32(25)17-9-3-2-4-10-17/h2-15,24-25,30H,16H2,1H3/t24-,25-,28?,29?/m1/s1
InChIKeyVPAILWWJHMRSLO-BVSWHAQMSA-N
MW538.65 g/mol
LogP5.26
Rot. Bonds2

About (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione

(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione (PubChem CID 90264288) has the molecular formula C29H22N4O3S2 and a molecular weight of 538.65 g/mol. Its IUPAC name is (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione.

Molecular Properties

Compound Name(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione
PubChem CID90264288
Molecular FormulaC29H22N4O3S2
Molecular Weight538.65 g/mol
Exact Mass538.11
IUPAC Name(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione
SMILESCN1C(=O)C23CC4(c5c[nH]c6ccccc56)c5ccccc5N(c5ccccc5)[C@@H]4N2C(=O)[C@H]1SC(=O)S3
InChIInChI=1S/C29H22N4O3S2/c1-31-24-23(34)33-25-28(16-29(33,26(31)35)38-27(36)37-24,20-15-30-21-13-7-5-11-18(20)21)19-12-6-8-14-22(19)32(25)17-9-3-2-4-10-17/h2-15,24-25,30H,16H2,1H3/t24-,25-,28?,29?/m1/s1
InChIKeyVPAILWWJHMRSLO-BVSWHAQMSA-N
XLogP5.26
TPSA76.72 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds2
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500538.65
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

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

Analyze (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione with MolForge

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Frequently Asked Questions

What is the IUPAC name of (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione?
The IUPAC name of (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione (CID 90264288) is (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione.
What is the SMILES notation for (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione?
The canonical SMILES for (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione is CN1C(=O)C23CC4(c5c[nH]c6ccccc56)c5ccccc5N(c5ccccc5)[C@@H]4N2C(=O)[C@H]1SC(=O)S3.
What is the InChIKey of (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione?
The InChIKey is VPAILWWJHMRSLO-BVSWHAQMSA-N. The full InChI is InChI=1S/C29H22N4O3S2/c1-31-24-23(34)33-25-28(16-29(33,26(31)35)38-27(36)37-24,20-15-30-21-13-7-5-11-18(20)21)19-12-6-8-14-22(19)32(25)17-9-3-2-4-10-17/h2-15,24-25,30H,16H2,1H3/t24-,25-,28?,29?/m1/s1.
What are the key properties of (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione?
(11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione has a molecular weight of 538.65 g/mol, XLogP of 5.26, 2 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (11R,14R)-3-(1H-indol-3-yl)-19-methyl-10-phenyl-15,17-dithia-10,12,19-triazapentacyclo[12.3.2.01,12.03,11.04,9]nonadeca-4,6,8-triene-13,16,18-trione is sourced from PubChem (CID 90264288), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).