4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine

C58H48Cl2N10O6S2 — CID 161180739

About 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine

4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine (PubChem CID 161180739) has the molecular formula C58H48Cl2N10O6S2 and a molecular weight of 1116.13 g/mol. Its IUPAC name is 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine.

Molecular Properties

• Compound Name: 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine
• PubChem CID: 161180739
• Molecular Formula: C58H48Cl2N10O6S2
• Molecular Weight: 1116.13 g/mol
• Exact Mass: 1114.26
• IUPAC Name: 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine
• SMILES: [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C
• InChI: InChI=1S/C37H32ClN5O4S.C21H16ClN5O2S/c1-24-16-34-30(17-33(24)39-2)32(23-43(34)36-15-14-29(18-41-36)48(5,44)45)31-19-40-20-35(37(31)38)42(21-25-6-10-27(46-3)11-7-25)22-26-8-12-28(47-4)13-9-26;1-12-6-19-14(7-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)20-5-4-13(8-26-20)30(3,28)29/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3
• InChIKey: USKMSOMZULILPF-UHFFFAOYSA-N
• XLogP: 12.81
• TPSA: 186.14 Ų
• H-Bond Donors: 1
• H-Bond Acceptors: 14
• Rotatable Bonds: 13
• Heavy Atoms: 78
• Complexity: —

Lipinski Rule of Five

3 violations

Rule	Value
MW ≤ 500	1116.13
LogP ≤ 5	12.81
H-Bond Donors ≤ 5	1
H-Bond Acceptors ≤ 10	14

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-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine?

The IUPAC name of 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine (CID 161180739) is 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine.

What is the SMILES notation for 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine?

The canonical SMILES for 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine is [C-]#[N+]c1cc2c(-c3cncc(N(Cc4ccc(OC)cc4)Cc4ccc(OC)cc4)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C.[C-]#[N+]c1cc2c(-c3cncc(N)c3Cl)cn(-c3ccc(S(C)(=O)=O)cn3)c2cc1C.

What is the InChIKey of 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine?

The InChIKey is USKMSOMZULILPF-UHFFFAOYSA-N. The full InChI is InChI=1S/C37H32ClN5O4S.C21H16ClN5O2S/c1-24-16-34-30(17-33(24)39-2)32(23-43(34)36-15-14-29(18-41-36)48(5,44)45)31-19-40-20-35(37(31)38)42(21-25-6-10-27(46-3)11-7-25)22-26-8-12-28(47-4)13-9-26;1-12-6-19-14(7-18(12)24-2)16(15-9-25-10-17(23)21(15)22)11-27(19)20-5-4-13(8-26-20)30(3,28)29/h6-20,23H,21-22H2,1,3-5H3;4-11H,23H2,1,3H3.

What are the key properties of 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine?

4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine has a molecular weight of 1116.13 g/mol, XLogP of 12.81, 13 rotatable bonds, 1 hydrogen bond donors, and 14 hydrogen bond acceptors.

Where does this data come from?

All data for 4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]-N,N-bis[(4-methoxyphenyl)methyl]pyridin-3-amine;4-chloro-5-[5-isocyano-6-methyl-1-(5-methylsulfonyl-2-pyridinyl)indol-3-yl]pyridin-3-amine is sourced from PubChem (CID 161180739), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).