2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide

C29H29ClN4O4 — CID 10186880

IUPAC2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
SMILESCC(C)(Cc1ccc(Oc2cccc(Cl)c2C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12
InChIInChI=1S/C29H29ClN4O4/c1-29(2,33-16-20(35)17-37-25-7-4-6-24-22(25)13-19(15-31)34-24)14-18-9-11-21(12-10-18)38-26-8-3-5-23(30)27(26)28(32)36/h3-13,20,33-35H,14,16-17H2,1-2H3,(H2,32,36)/t20-/m0/s1
InChIKeyCRODQSBTSHIGBC-FQEVSTJZSA-N
MW533.03 g/mol
LogP4.93
Rot. Bonds11

About 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide

2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide (PubChem CID 10186880) has the molecular formula C29H29ClN4O4 and a molecular weight of 533.03 g/mol. Its IUPAC name is 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide.

Molecular Properties

Compound Name2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
PubChem CID10186880
Molecular FormulaC29H29ClN4O4
Molecular Weight533.03 g/mol
Exact Mass532.19
IUPAC Name2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide
SMILESCC(C)(Cc1ccc(Oc2cccc(Cl)c2C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12
InChIInChI=1S/C29H29ClN4O4/c1-29(2,33-16-20(35)17-37-25-7-4-6-24-22(25)13-19(15-31)34-24)14-18-9-11-21(12-10-18)38-26-8-3-5-23(30)27(26)28(32)36/h3-13,20,33-35H,14,16-17H2,1-2H3,(H2,32,36)/t20-/m0/s1
InChIKeyCRODQSBTSHIGBC-FQEVSTJZSA-N
XLogP4.93
TPSA133.39 Ų
H-Bond Donors4
H-Bond Acceptors6
Rotatable Bonds11
Heavy Atoms38
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500533.03
LogP ≤ 54.93
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 106

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Related Compounds

6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;methane
CID 159963015
methyl 3-chloro-4-[4-[2-[[2-hydroxy-3-[(2-oxo-1,3-dihydrobenzimidazol-4-yl)oxy]propyl]amino]-2-methylpropyl]phenoxy]benzoate
CID 142064612
6-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxamide;hydrochloride
CID 21183054
6-[4-[2-[[3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]hexanamide
CID 22087198
1-(2-chlorophenoxy)-3-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]propan-2-ol;hydrochloride
CID 22640862
(2R)-1-[[1-(4-methoxyphenyl)-2-methylpropan-2-yl]amino]-3-naphthalen-1-yloxypropan-2-ol
CID 59040452
ethyl 2-[4-[2-[[2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]pyridine-3-carboxylate
CID 20750139
4-[4-cyano-3-[(2S)-2-hydroxy-3-[[2-methyl-1-(4-phenoxyphenyl)propan-2-yl]amino]propoxy]phenyl]benzoic acid
CID 70142176
1-[4-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]phenyl]ethanone;1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;methane;dihydrochloride
CID 159918799
1-[6-[4-[2-[[(2S)-2-hydroxy-3-(1H-indol-4-yloxy)propyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone
CID 54341948
1-[6-[4-[2-[[(2S)-3-(9H-carbazol-4-yloxy)-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]-3-pyridinyl]ethanone;hydrochloride
CID 90961494
(2R)-1-(2,3-dichlorophenoxy)-3-[[1-(3,4-dichlorophenyl)-2-methylpropan-2-yl]amino]propan-2-ol
CID 10113937

Frequently Asked Questions

What is the IUPAC name of 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide?
The IUPAC name of 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide (CID 10186880) is 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide.
What is the SMILES notation for 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide?
The canonical SMILES for 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide is CC(C)(Cc1ccc(Oc2cccc(Cl)c2C(N)=O)cc1)NC[C@H](O)COc1cccc2[nH]c(C#N)cc12.
What is the InChIKey of 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide?
The InChIKey is CRODQSBTSHIGBC-FQEVSTJZSA-N. The full InChI is InChI=1S/C29H29ClN4O4/c1-29(2,33-16-20(35)17-37-25-7-4-6-24-22(25)13-19(15-31)34-24)14-18-9-11-21(12-10-18)38-26-8-3-5-23(30)27(26)28(32)36/h3-13,20,33-35H,14,16-17H2,1-2H3,(H2,32,36)/t20-/m0/s1.
What are the key properties of 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide?
2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide has a molecular weight of 533.03 g/mol, XLogP of 4.93, 11 rotatable bonds, 4 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-6-[4-[2-[[(2S)-3-[(2-cyano-1H-indol-4-yl)oxy]-2-hydroxypropyl]amino]-2-methylpropyl]phenoxy]benzamide is sourced from PubChem (CID 10186880), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).