tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate

C29H29Cl2N5O7 — CID 175847130

IUPACtert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c2c(n3C(=O)OC(C)(C)C)COCC2C)c(Cl)c1
InChIInChI=1S/C29H29Cl2N5O7/c1-6-41-27(38)33-26(37)21(12-32)35-34-16-9-19(30)25(20(31)10-16)42-17-7-8-22-18(11-17)24-15(2)13-40-14-23(24)36(22)28(39)43-29(3,4)5/h7-11,15,34H,6,13-14H2,1-5H3,(H,33,37,38)
InChIKeyVKGQQNYSBRPSLU-UHFFFAOYSA-N
MW630.49 g/mol
LogP6.72
Rot. Bonds6

About tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate

tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate (PubChem CID 175847130) has the molecular formula C29H29Cl2N5O7 and a molecular weight of 630.49 g/mol. Its IUPAC name is tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate.

Molecular Properties

Compound Nametert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
PubChem CID175847130
Molecular FormulaC29H29Cl2N5O7
Molecular Weight630.49 g/mol
Exact Mass629.14
IUPAC Nametert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
SMILESCCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c2c(n3C(=O)OC(C)(C)C)COCC2C)c(Cl)c1
InChIInChI=1S/C29H29Cl2N5O7/c1-6-41-27(38)33-26(37)21(12-32)35-34-16-9-19(30)25(20(31)10-16)42-17-7-8-22-18(11-17)24-15(2)13-40-14-23(24)36(22)28(39)43-29(3,4)5/h7-11,15,34H,6,13-14H2,1-5H3,(H,33,37,38)
InChIKeyVKGQQNYSBRPSLU-UHFFFAOYSA-N
XLogP6.72
TPSA153.27 Ų
H-Bond Donors2
H-Bond Acceptors11
Rotatable Bonds6
Heavy Atoms43
Complexity—

Lipinski Rule of Five

3 violations

RuleValue
MW ≤ 500630.49
LogP ≤ 56.72
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 1011

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'}

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Related Compounds

ethyl N-[2-cyano-2-[[3,5-dichloro-4-[3-methyl-2-oxo-1-(2-trimethylsilylethoxymethyl)quinolin-6-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155637473
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-(4-methylquinolin-6-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 156644776
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-(4-methylphenyl)sulfonyl-3-(2-methylpropyl)indol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 162768276
ethyl N-[(2E)-2-cyano-2-[[3,5-dichloro-4-[(3-ethyl-2H-indazol-5-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 156644722
tert-butyl 6-hydroxy-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate
CID 167477309
ethyl N-[(2E)-2-[[3-chloro-5-ethyl-4-(3-methylbenzimidazol-5-yl)oxyphenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 156644483
ethyl N-[2-[[4-(3-bromo-4-nitrophenoxy)-3,5-dichlorophenyl]hydrazinylidene]-2-cyanoacetyl]carbamate
CID 155637494
ethyl 2-[5-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-2-oxo-1-pyridinyl]acetate
CID 166060545
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[(1-oxo-3,4-dihydro-2H-isoquinolin-6-yl)oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 170674598
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[[6-oxo-1-(1,1,1-trifluoropropan-2-yl)-3-pyridinyl]oxy]phenyl]hydrazinylidene]acetyl]carbamate
CID 164765758
ethyl N-[2-cyano-2-[[3,5-dichloro-4-(6-chloro-5-morpholin-4-ylpyridazin-3-yl)oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 155673877
ethyl N-[2-cyano-2-[[3,5-dichloro-4-[1-[1-methyl-5-(2-methylpropyl)cyclohexa-2,4-dien-1-yl]sulfonylindol-5-yl]oxyphenyl]hydrazinylidene]acetyl]carbamate
CID 163208284

Frequently Asked Questions

What is the IUPAC name of tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The IUPAC name of tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate (CID 175847130) is tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate.
What is the SMILES notation for tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The canonical SMILES for tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate is CCOC(=O)NC(=O)C(C#N)=NNc1cc(Cl)c(Oc2ccc3c(c2)c2c(n3C(=O)OC(C)(C)C)COCC2C)c(Cl)c1.
What is the InChIKey of tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
The InChIKey is VKGQQNYSBRPSLU-UHFFFAOYSA-N. The full InChI is InChI=1S/C29H29Cl2N5O7/c1-6-41-27(38)33-26(37)21(12-32)35-34-16-9-19(30)25(20(31)10-16)42-17-7-8-22-18(11-17)24-15(2)13-40-14-23(24)36(22)28(39)43-29(3,4)5/h7-11,15,34H,6,13-14H2,1-5H3,(H,33,37,38).
What are the key properties of tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate?
tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate has a molecular weight of 630.49 g/mol, XLogP of 6.72, 6 rotatable bonds, 2 hydrogen bond donors, and 11 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 6-[2,6-dichloro-4-[2-[1-cyano-2-(ethoxycarbonylamino)-2-oxoethylidene]hydrazinyl]phenoxy]-4-methyl-3,4-dihydro-1H-pyrano[3,4-b]indole-9-carboxylate is sourced from PubChem (CID 175847130), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).