3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide

C34H31Cl2F2N5O5S — CID 42602877

IUPAC3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H31Cl2F2N5O5S/c1-40-30-18-26(47-32-12-6-24(20-39-32)41(2)49(45,46)27-10-11-28(35)29(36)19-27)9-5-23(30)17-31(40)33(44)43-15-13-42(14-16-43)21-22-3-7-25(8-4-22)48-34(37)38/h3-12,17-20,34H,13-16,21H2,1-2H3
InChIKeyDXDDWMAOIWOXSQ-UHFFFAOYSA-N
MW730.62 g/mol
LogP7.06
Rot. Bonds10

About 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide

3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide (PubChem CID 42602877) has the molecular formula C34H31Cl2F2N5O5S and a molecular weight of 730.62 g/mol. Its IUPAC name is 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide.

Molecular Properties

Compound Name3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide
PubChem CID42602877
Molecular FormulaC34H31Cl2F2N5O5S
Molecular Weight730.62 g/mol
Exact Mass729.14
IUPAC Name3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide
SMILESCN(c1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1
InChIInChI=1S/C34H31Cl2F2N5O5S/c1-40-30-18-26(47-32-12-6-24(20-39-32)41(2)49(45,46)27-10-11-28(35)29(36)19-27)9-5-23(30)17-31(40)33(44)43-15-13-42(14-16-43)21-22-3-7-25(8-4-22)48-34(37)38/h3-12,17-20,34H,13-16,21H2,1-2H3
InChIKeyDXDDWMAOIWOXSQ-UHFFFAOYSA-N
XLogP7.06
TPSA97.21 Ų
H-Bond Donors
H-Bond Acceptors8
Rotatable Bonds10
Heavy Atoms49
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500730.62
LogP ≤ 57.06
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 108

Analyze 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide?
The IUPAC name of 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide (CID 42602877) is 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide.
What is the SMILES notation for 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide?
The canonical SMILES for 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide is CN(c1ccc(Oc2ccc3cc(C(=O)N4CCN(Cc5ccc(OC(F)F)cc5)CC4)n(C)c3c2)nc1)S(=O)(=O)c1ccc(Cl)c(Cl)c1.
What is the InChIKey of 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide?
The InChIKey is DXDDWMAOIWOXSQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C34H31Cl2F2N5O5S/c1-40-30-18-26(47-32-12-6-24(20-39-32)41(2)49(45,46)27-10-11-28(35)29(36)19-27)9-5-23(30)17-31(40)33(44)43-15-13-42(14-16-43)21-22-3-7-25(8-4-22)48-34(37)38/h3-12,17-20,34H,13-16,21H2,1-2H3.
What are the key properties of 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide?
3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide has a molecular weight of 730.62 g/mol, XLogP of 7.06, 10 rotatable bonds, 0 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for 3,4-dichloro-N-[6-[2-[4-[[4-(difluoromethoxy)phenyl]methyl]piperazine-1-carbonyl]-1-methylindol-6-yl]oxy-3-pyridinyl]-N-methylbenzenesulfonamide is sourced from PubChem (CID 42602877), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).