N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

C30H22N4O3S — CID 24741823

About N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide

N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (PubChem CID 24741823) has the molecular formula C30H22N4O3S and a molecular weight of 518.60 g/mol. Its IUPAC name is N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

Molecular Properties

• Compound Name: N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
• PubChem CID: 24741823
• Molecular Formula: C30H22N4O3S
• Molecular Weight: 518.60 g/mol
• Exact Mass: 518.14
• IUPAC Name: N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide
• SMILES: Cc1csc2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O
• InChI: InChI=1S/C30H22N4O3S/c1-15-14-38-27-24(35)11-25-30(26(15)27)12-18(30)13-34(25)29(37)23-10-17-8-19(6-7-21(17)33-23)31-28(36)22-9-16-4-2-3-5-20(16)32-22/h2-11,14,18,32-33H,12-13H2,1H3,(H,31,36)/t18-,30+/m1/s1
• InChIKey: PWXZWVOOZGMSCZ-JJCDCTGGSA-N
• XLogP: 5.77
• TPSA: 98.06 Ų
• H-Bond Donors: 3
• H-Bond Acceptors: 4
• Rotatable Bonds: 3
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	518.60
LogP ≤ 5	5.77
H-Bond Donors ≤ 5	3
H-Bond Acceptors ≤ 10	4

Frequently Asked Questions

What is the IUPAC name of N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The IUPAC name of N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide (CID 24741823) is N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide.

What is the SMILES notation for N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The canonical SMILES for N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is Cc1csc2c1[C@@]13C[C@@H]1CN(C(=O)c1cc4cc(NC(=O)c5cc6ccccc6[nH]5)ccc4[nH]1)C3=CC2=O.

What is the InChIKey of N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

The InChIKey is PWXZWVOOZGMSCZ-JJCDCTGGSA-N. The full InChI is InChI=1S/C30H22N4O3S/c1-15-14-38-27-24(35)11-25-30(26(15)27)12-18(30)13-34(25)29(37)23-10-17-8-19(6-7-21(17)33-23)31-28(36)22-9-16-4-2-3-5-20(16)32-22/h2-11,14,18,32-33H,12-13H2,1H3,(H,31,36)/t18-,30+/m1/s1.

What are the key properties of N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide?

N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide has a molecular weight of 518.60 g/mol, XLogP of 5.77, 3 rotatable bonds, 3 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for N-[2-[(1R,12S)-3-methyl-7-oxo-5-thia-10-azatetracyclo[7.4.0.01,12.02,6]trideca-2(6),3,8-triene-10-carbonyl]-1H-indol-5-yl]-1H-indole-2-carboxamide is sourced from PubChem (CID 24741823), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).