4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine

C52H46Cl2N8O6S2 — CID 162036608

About 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine

4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine (PubChem CID 162036608) has the molecular formula C52H46Cl2N8O6S2 and a molecular weight of 1014.03 g/mol. Its IUPAC name is 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine
• PubChem CID: 162036608
• Molecular Formula: C52H46Cl2N8O6S2
• Molecular Weight: 1014.03 g/mol
• Exact Mass: 1012.24
• IUPAC Name: 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine
• SMILES: [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C
• InChI: InChI=1S/C34H31ClN4O4S.C18H15ClN4O2S/c1-22-13-32-28(14-31(22)36-2)30(19-39(32)25-20-44(40,41)21-25)29-15-37-16-33(34(29)35)38(17-23-5-9-26(42-3)10-6-23)18-24-7-11-27(43-4)12-8-24;1-10-3-17-12(4-16(10)21-2)14(13-5-22-6-15(20)18(13)19)7-23(17)11-8-26(24,25)9-11/h5-16,19,25H,17-18,20-21H2,1,3-4H3;3-7,11H,8-9,20H2,1H3
• InChIKey: YWSPXASDBBNBDZ-UHFFFAOYSA-N
• XLogP: 11.18
• TPSA: 160.36 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 12
• Rotatable Bonds: 11
• Heavy Atoms: 70
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1014.03
LogP ≤ 5	11.18
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	12

Computed Properties (RDKit)

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

Frequently Asked Questions

What is the IUPAC name of 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine?

The IUPAC name of 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine (CID 162036608) is 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine.

What is the SMILES notation for 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine?

The canonical SMILES for 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine is [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(C3CS(=O)(=O)C3)c2cc1C.

What is the InChIKey of 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine?

The InChIKey is YWSPXASDBBNBDZ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31ClN4O4S.C18H15ClN4O2S/c1-22-13-32-28(14-31(22)36-2)30(19-39(32)25-20-44(40,41)21-25)29-15-37-16-33(34(29)35)38(17-23-5-9-26(42-3)10-6-23)18-24-7-11-27(43-4)12-8-24;1-10-3-17-12(4-16(10)21-2)14(13-5-22-6-15(20)18(13)19)7-23(17)11-8-26(24,25)9-11/h5-16,19,25H,17-18,20-21H2,1,3-4H3;3-7,11H,8-9,20H2,1H3.

What are the key properties of 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine?

4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine has a molecular weight of 1014.03 g/mol, XLogP of 11.18, 11 rotatable bonds, 1 hydrogen bond donors, and 12 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[1-(1,1-dioxothietan-3-yl)-5-isocyano-6-methylindol-3-yl]pyridin-3-amine is sourced from PubChem (CID 162036608), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).