tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate

C27H29Cl2N5O2 — CID 171793431

IUPACtert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate
SMILESC=C(NCCc1cc(Nc2cnc(C)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29Cl2N5O2/c1-15-23(29)13-20(14-31-15)33-19-10-17(8-9-30-16(2)32-26(35)36-27(3,4)5)25-22(12-19)21-11-18(28)6-7-24(21)34-25/h6-7,10-14,30,33-34H,2,8-9H2,1,3-5H3,(H,32,35)
InChIKeyXCHUYPHAJTVKSK-UHFFFAOYSA-N
MW526.47 g/mol
LogP7.20
Rot. Bonds7

About tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate

tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate (PubChem CID 171793431) has the molecular formula C27H29Cl2N5O2 and a molecular weight of 526.47 g/mol. Its IUPAC name is tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate.

Molecular Properties

Compound Nametert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate
PubChem CID171793431
Molecular FormulaC27H29Cl2N5O2
Molecular Weight526.47 g/mol
Exact Mass525.17
IUPAC Nametert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate
SMILESC=C(NCCc1cc(Nc2cnc(C)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C
InChIInChI=1S/C27H29Cl2N5O2/c1-15-23(29)13-20(14-31-15)33-19-10-17(8-9-30-16(2)32-26(35)36-27(3,4)5)25-22(12-19)21-11-18(28)6-7-24(21)34-25/h6-7,10-14,30,33-34H,2,8-9H2,1,3-5H3,(H,32,35)
InChIKeyXCHUYPHAJTVKSK-UHFFFAOYSA-N
XLogP7.20
TPSA91.07 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms36
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500526.47
LogP ≤ 57.20
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

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Related Compounds

CID 171793503
CID 171793503
tert-butyl N-[2-[6-chloro-7-methyl-3-(4-methylanilino)-9H-carbazol-1-yl]ethyl]carbamate
CID 171793465
tert-butyl N-[N'-[2-[6,7-dichloro-3-(3,4-dichloroanilino)-9H-carbazol-1-yl]ethyl]-N-[(2-methylpropan-2-yl)oxycarbonyl]carbamimidoyl]carbamate
CID 171793229
1-[2-[6-chloro-3-(1H-pyrazol-5-ylamino)-9H-carbazol-1-yl]ethyl]-2-methylguanidine
CID 171793896
2-[6-chloro-3-(4-methylanilino)-9H-carbazol-1-yl]acetamide
CID 171793226
1-(2-aminoethyl)-6-chloro-N-(4,5-dichloro-2-pyridinyl)-9H-carbazol-3-amine
CID 171793183
2-[2-[6-chloro-3-(1H-pyrazol-4-ylamino)-9H-carbazol-1-yl]ethyl]guanidine
CID 171793695
2-[6-chloro-3-(4-chloroanilino)-9H-carbazol-1-yl]acetamide
CID 171794132
2-[[6-chloro-3-(3-chloro-4-methylanilino)-9H-carbazol-1-yl]methyl]guanidine
CID 171793368
tert-butyl N-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9-(4-methylphenyl)sulfonylcarbazol-1-yl]ethyl]carbamate
CID 171794208
tert-butyl N-[(5-chloro-1H-indol-3-yl)methyl]carbamate
CID 71299888
N'-[2-[6-chloro-3-[(4,5-dichloro-2-pyridinyl)amino]-9H-carbazol-1-yl]ethyl]methanimidamide
CID 171794080

Frequently Asked Questions

What is the IUPAC name of tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate?
The IUPAC name of tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate (CID 171793431) is tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate.
What is the SMILES notation for tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate?
The canonical SMILES for tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate is C=C(NCCc1cc(Nc2cnc(C)c(Cl)c2)cc2c1[nH]c1ccc(Cl)cc12)NC(=O)OC(C)(C)C.
What is the InChIKey of tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate?
The InChIKey is XCHUYPHAJTVKSK-UHFFFAOYSA-N. The full InChI is InChI=1S/C27H29Cl2N5O2/c1-15-23(29)13-20(14-31-15)33-19-10-17(8-9-30-16(2)32-26(35)36-27(3,4)5)25-22(12-19)21-11-18(28)6-7-24(21)34-25/h6-7,10-14,30,33-34H,2,8-9H2,1,3-5H3,(H,32,35).
What are the key properties of tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate?
tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate has a molecular weight of 526.47 g/mol, XLogP of 7.20, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl N-[1-[2-[6-chloro-3-[(5-chloro-6-methyl-3-pyridinyl)amino]-9H-carbazol-1-yl]ethylamino]ethenyl]carbamate is sourced from PubChem (CID 171793431), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).