ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

C30H26Cl2F3N5O6S — CID 163208290

IUPACethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)cn3S(=O)(=O)C2(C)C=CC=CC2)c(Cl)c1
InChIInChI=1S/C30H26Cl2F3N5O6S/c1-4-45-28(42)37-27(41)24(15-36)39-38-18-12-22(31)26(23(32)13-18)46-19-8-9-25-20(14-19)21(17(2)30(33,34)35)16-40(25)47(43,44)29(3)10-6-5-7-11-29/h5-10,12-14,16-17,38H,4,11H2,1-3H3,(H,37,41,42)
InChIKeyAXPVZYOPYBFWSR-UHFFFAOYSA-N
MW712.53 g/mol
LogP7.42
Rot. Bonds9

About ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (PubChem CID 163208290) has the molecular formula C30H26Cl2F3N5O6S and a molecular weight of 712.53 g/mol. Its IUPAC name is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.

Molecular Properties

Compound Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
PubChem CID163208290
Molecular FormulaC30H26Cl2F3N5O6S
Molecular Weight712.53 g/mol
Exact Mass711.09
IUPAC Nameethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)cn3S(=O)(=O)C2(C)C=CC=CC2)c(Cl)c1
InChIInChI=1S/C30H26Cl2F3N5O6S/c1-4-45-28(42)37-27(41)24(15-36)39-38-18-12-22(31)26(23(32)13-18)46-19-8-9-25-20(14-19)21(17(2)30(33,34)35)16-40(25)47(43,44)29(3)10-6-5-7-11-29/h5-10,12-14,16-17,38H,4,11H2,1-3H3,(H,37,41,42)
InChIKeyAXPVZYOPYBFWSR-UHFFFAOYSA-N
XLogP7.42
TPSA151.88 Ų
H-Bond Donors2
H-Bond Acceptors10
Rotatable Bonds9
Heavy Atoms47
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500712.53
LogP ≤ 57.42
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1010

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'cyano_imine_A(37)', 'substructure': 'N/A'}, {'alert_name': 'imine_1', 'substructure': 'N/A'}, {'alert_name': 'Oxygen-nitrogen_single_bond', 'substructure': 'N/A'}

Analyze ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate with MolForge

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Frequently Asked Questions

What is the IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The IUPAC name of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate (CID 163208290) is ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate.
What is the SMILES notation for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The canonical SMILES for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c(C(C)C(F)(F)F)cn3S(=O)(=O)C2(C)C=CC=CC2)c(Cl)c1.
What is the InChIKey of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
The InChIKey is AXPVZYOPYBFWSR-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H26Cl2F3N5O6S/c1-4-45-28(42)37-27(41)24(15-36)39-38-18-12-22(31)26(23(32)13-18)46-19-8-9-25-20(14-19)21(17(2)30(33,34)35)16-40(25)47(43,44)29(3)10-6-5-7-11-29/h5-10,12-14,16-17,38H,4,11H2,1-3H3,(H,37,41,42).
What are the key properties of ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate?
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate has a molecular weight of 712.53 g/mol, XLogP of 7.42, 9 rotatable bonds, 2 hydrogen bond donors, and 10 hydrogen bond acceptors.
Where does this data come from?
All data for ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(1-methylcyclohexa-2,4-dien-1-yl)sulfonyl-3-(1,1,1-trifluoropropan-2-yl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate is sourced from PubChem (CID 163208290), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).