5-amino-N-[2-(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

About 5-amino-N-[2-(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

5-amino-N-[2-(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 123862825) has the molecular formula C30H23N5O3S and a molecular weight of 533.61 g/mol. Its IUPAC name is 5-amino-N-[2-(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	5-amino-N-[2-(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	123862825
Molecular Formula	C30H23N5O3S
Molecular Weight	533.61 g/mol
Exact Mass	533.15
IUPAC Name	5-amino-N-[2-(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	Cc1csc2c1C13CC1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(N)ccc6[nH]5)ccc4[nH]1)C3=CC2=O
InChI	InChI=1S/C30H23N5O3S/c1-14-13-39-27-24(36)10-25-30(26(14)27)11-17(30)12-35(25)29(38)23-9-16-7-19(3-5-21(16)34-23)32-28(37)22-8-15-6-18(31)2-4-20(15)33-22/h2-10,13,17,33-34H,11-12,31H2,1H3,(H,32,37)
InChIKey	QJVOTMJXHJCVTN-UHFFFAOYSA-N
XLogP	5.35
TPSA	124.08 Å²
H-Bond Donors	4
H-Bond Acceptors	5
Rotatable Bonds	3
Heavy Atoms	39
Complexity	—

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	533.61
LogP ≤ 5	5.35
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	5

Computed Properties (RDKit)

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

Related Compounds

Frequently Asked Questions

What is the IUPAC name of 5-amino-N-[2-(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 5-amino-N-[2-(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 123862825) is 5-amino-N-[2-(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 5-amino-N-[2-(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 5-amino-N-[2-(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 Cc1csc2c1C13CC1CN(C(=O)c1cc4cc(NC(=O)c5cc6cc(N)ccc6[nH]5)ccc4[nH]1)C3=CC2=O.

What is the InChIKey of 5-amino-N-[2-(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 QJVOTMJXHJCVTN-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H23N5O3S/c1-14-13-39-27-24(36)10-25-30(26(14)27)11-17(30)12-35(25)29(38)23-9-16-7-19(3-5-21(16)34-23)32-28(37)22-8-15-6-18(31)2-4-20(15)33-22/h2-10,13,17,33-34H,11-12,31H2,1H3,(H,32,37).

What are the key properties of 5-amino-N-[2-(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?

5-amino-N-[2-(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 533.61 g/mol, XLogP of 5.35, 3 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.

Where does this data come from?

All data for 5-amino-N-[2-(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 123862825), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).