4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole

C29H34N4O4S — CID 118481862

About 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole (PubChem CID 118481862) has the molecular formula C29H34N4O4S and a molecular weight of 534.68 g/mol. Its IUPAC name is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole.

Molecular Properties

• Compound Name: 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole
• PubChem CID: 118481862
• Molecular Formula: C29H34N4O4S
• Molecular Weight: 534.68 g/mol
• Exact Mass: 534.23
• IUPAC Name: 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole
• SMILES: Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(C(C)NS(=O)O)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1
• InChI: InChI=1S/C29H34N4O4S/c1-16(2)33-15-18(4)27-24(28(34)30-14-25-17(3)10-19(5)31-29(25)35)12-23(13-26(27)33)22-9-7-8-21(11-22)20(6)32-38(36)37/h7-13,15-16,20,32H,14H2,1-6H3,(H,30,34)(H,31,35)(H,36,37)
• InChIKey: IIERHHMWVRZMDF-UHFFFAOYSA-N
• XLogP: 5.22
• TPSA: 116.22 Ų
• H-Bond Donors: 4
• H-Bond Acceptors: 4
• Rotatable Bonds: 8
• Heavy Atoms: 38
• Complexity: —

Lipinski Rule of Five

2 violations

Rule	Value
MW ≤ 500	534.68
LogP ≤ 5	5.22
H-Bond Donors ≤ 5	4
H-Bond Acceptors ≤ 10	4

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole?

The IUPAC name of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole (CID 118481862) is 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole.

What is the SMILES notation for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole?

The canonical SMILES for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole is Cc1cc(C)c(CNC(=O)c2cc(-c3cccc(C(C)NS(=O)O)c3)cc3c2c(C)cn3C(C)C)c(=O)[nH]1.

What is the InChIKey of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole?

The InChIKey is IIERHHMWVRZMDF-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H34N4O4S/c1-16(2)33-15-18(4)27-24(28(34)30-14-25-17(3)10-19(5)31-29(25)35)12-23(13-26(27)33)22-9-7-8-21(11-22)20(6)32-38(36)37/h7-13,15-16,20,32H,14H2,1-6H3,(H,30,34)(H,31,35)(H,36,37).

What are the key properties of 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole?

4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole has a molecular weight of 534.68 g/mol, XLogP of 5.22, 8 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[(4,6-dimethyl-2-oxo-1H-pyridin-3-yl)methylcarbamoyl]-3-methyl-1-propan-2-yl-6-[3-[1-(sulfinoamino)ethyl]phenyl]indole is sourced from PubChem (CID 118481862), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).