N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide

C40H38N4O3S2 — CID 143364258

IUPACN-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide
SMILESC=C/C(=C\C=C/C)S(=O)Cc1ccc2[nH]c3ncc(-c4ccc(N(C)S(=O)CCCOc5ccccn5)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C40H38N4O3S2/c1-4-6-15-33(5-2)48(45)28-29-17-22-36-34(26-29)39-38(31-13-8-7-9-14-31)35(27-42-40(39)43-36)30-18-20-32(21-19-30)44(3)49(46)25-12-24-47-37-16-10-11-23-41-37/h4-11,13-23,26-27H,2,12,24-25,28H2,1,3H3,(H,42,43)/b6-4-,33-15+
InChIKeyJGMFYTPFSFPGFY-UFCRHIRGSA-N
MW686.90 g/mol
LogP8.91
Rot. Bonds14

About N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide

N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide (PubChem CID 143364258) has the molecular formula C40H38N4O3S2 and a molecular weight of 686.90 g/mol. Its IUPAC name is N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide.

Molecular Properties

Compound NameN-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide
PubChem CID143364258
Molecular FormulaC40H38N4O3S2
Molecular Weight686.90 g/mol
Exact Mass686.24
IUPAC NameN-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide
SMILESC=C/C(=C\C=C/C)S(=O)Cc1ccc2[nH]c3ncc(-c4ccc(N(C)S(=O)CCCOc5ccccn5)cc4)c(-c4ccccc4)c3c2c1
InChIInChI=1S/C40H38N4O3S2/c1-4-6-15-33(5-2)48(45)28-29-17-22-36-34(26-29)39-38(31-13-8-7-9-14-31)35(27-42-40(39)43-36)30-18-20-32(21-19-30)44(3)49(46)25-12-24-47-37-16-10-11-23-41-37/h4-11,13-23,26-27H,2,12,24-25,28H2,1,3H3,(H,42,43)/b6-4-,33-15+
InChIKeyJGMFYTPFSFPGFY-UFCRHIRGSA-N
XLogP8.91
TPSA88.18 Ų
H-Bond Donors1
H-Bond Acceptors5
Rotatable Bonds14
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500686.90
LogP ≤ 58.91
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide?
The IUPAC name of N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide (CID 143364258) is N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide.
What is the SMILES notation for N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide?
The canonical SMILES for N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide is C=C/C(=C\C=C/C)S(=O)Cc1ccc2[nH]c3ncc(-c4ccc(N(C)S(=O)CCCOc5ccccn5)cc4)c(-c4ccccc4)c3c2c1.
What is the InChIKey of N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide?
The InChIKey is JGMFYTPFSFPGFY-UFCRHIRGSA-N. The full InChI is InChI=1S/C40H38N4O3S2/c1-4-6-15-33(5-2)48(45)28-29-17-22-36-34(26-29)39-38(31-13-8-7-9-14-31)35(27-42-40(39)43-36)30-18-20-32(21-19-30)44(3)49(46)25-12-24-47-37-16-10-11-23-41-37/h4-11,13-23,26-27H,2,12,24-25,28H2,1,3H3,(H,42,43)/b6-4-,33-15+.
What are the key properties of N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide?
N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide has a molecular weight of 686.90 g/mol, XLogP of 8.91, 14 rotatable bonds, 1 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[4-[6-[[(3E,5Z)-hepta-1,3,5-trien-3-yl]sulfinylmethyl]-4-phenyl-9H-pyrido[2,3-b]indol-3-yl]phenyl]-N-methyl-3-pyridin-2-yloxypropane-1-sulfinamide is sourced from PubChem (CID 143364258), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).