4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

C106H97Cl2IN10O12S2 — CID 157078577

About 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide

4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (PubChem CID 157078577) has the molecular formula C106H97Cl2IN10O12S2 and a molecular weight of 1964.94 g/mol. Its IUPAC name is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

Molecular Properties

• Compound Name: 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
• PubChem CID: 157078577
• Molecular Formula: C106H97Cl2IN10O12S2
• Molecular Weight: 1964.94 g/mol
• Exact Mass: 1962.52
• IUPAC Name: 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide
• SMILES: COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(I)cc2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc3)c2cc1C
• InChI: InChI=1S/C53H48ClN5O6S.C31H27ClN4O2.C22H22INO4S/c1-36-27-51-47(28-50(36)55-2)49(48-29-56-30-52(53(48)54)57(31-37-7-17-42(62-3)18-8-37)32-38-9-19-43(63-4)20-10-38)35-59(51)41-15-25-46(26-16-41)66(60,61)58(33-39-11-21-44(64-5)22-12-39)34-40-13-23-45(65-6)24-14-40;1-20-13-29-25(14-28(20)33-2)26(16-35-29)27-15-34-17-30(31(27)32)36(18-21-5-9-23(37-3)10-6-21)19-22-7-11-24(38-4)12-8-22;1-27-20-9-3-17(4-10-20)15-24(16-18-5-11-21(28-2)12-6-18)29(25,26)22-13-7-19(23)8-14-22/h7-30,35H,31-34H2,1,3-6H3;5-17,35H,18-19H2,1,3-4H3;3-14H,15-16H2,1-2H3
• InChIKey: ADGMFGLJPLAGTF-UHFFFAOYSA-N
• XLogP: 24.50
• TPSA: 210.30 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 17
• Rotatable Bonds: 33
• Heavy Atoms: 133
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1964.94
LogP ≤ 5	24.50
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	17

Computed Properties (RDKit)

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

Frequently Asked Questions

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

The IUPAC name of 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide (CID 157078577) is 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide.

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

The canonical SMILES for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is COc1ccc(CN(Cc2ccc(OC)cc2)S(=O)(=O)c2ccc(I)cc2)cc1.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)c[nH]c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(=O)(=O)N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)cc3)c2cc1C.

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

The InChIKey is ADGMFGLJPLAGTF-UHFFFAOYSA-N. The full InChI is InChI=1S/C53H48ClN5O6S.C31H27ClN4O2.C22H22INO4S/c1-36-27-51-47(28-50(36)55-2)49(48-29-56-30-52(53(48)54)57(31-37-7-17-42(62-3)18-8-37)32-38-9-19-43(63-4)20-10-38)35-59(51)41-15-25-46(26-16-41)66(60,61)58(33-39-11-21-44(64-5)22-12-39)34-40-13-23-45(65-6)24-14-40;1-20-13-29-25(14-28(20)33-2)26(16-35-29)27-15-34-17-30(31(27)32)36(18-21-5-9-23(37-3)10-6-21)19-22-7-11-24(38-4)12-8-22;1-27-20-9-3-17(4-10-20)15-24(16-18-5-11-21(28-2)12-6-18)29(25,26)22-13-7-19(23)8-14-22/h7-30,35H,31-34H2,1,3-6H3;5-17,35H,18-19H2,1,3-4H3;3-14H,15-16H2,1-2H3.

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

4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide has a molecular weight of 1964.94 g/mol, XLogP of 24.50, 33 rotatable bonds, 1 hydrogen bond donors, and 17 hydrogen bond acceptors.

Where does this data come from?

All data for 4-[3-[5-[bis[(4-methoxyphenyl)methyl]amino]-4-chloro-3-pyridinyl]-5-isocyano-6-methylindol-1-yl]-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide;4-chloro-5-(5-isocyano-6-methyl-1H-indol-3-yl)-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-iodo-N,N-bis[(4-methoxyphenyl)methyl]benzenesulfonamide is sourced from PubChem (CID 157078577), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).