3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline

C31H26ClN3O2 — CID 135404824

IUPAC3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
SMILESCOc1ccc(C2Oc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-36-23-15-13-20(14-16-23)31-26(19-33-22-8-6-7-21(32)17-22)30(35-28-11-4-5-12-29(28)37-31)25-18-34-27-10-3-2-9-24(25)27/h2-18,26,31,33-34H,19H2,1H3
InChIKeyKBAZFIAMDVIVRU-UHFFFAOYSA-N
MW508.02 g/mol
LogP7.81
Rot. Bonds6

About 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline

3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline (PubChem CID 135404824) has the molecular formula C31H26ClN3O2 and a molecular weight of 508.02 g/mol. Its IUPAC name is 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline.

Molecular Properties

Compound Name3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
PubChem CID135404824
Molecular FormulaC31H26ClN3O2
Molecular Weight508.02 g/mol
Exact Mass507.17
IUPAC Name3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
SMILESCOc1ccc(C2Oc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2cccc(Cl)c2)cc1
InChIInChI=1S/C31H26ClN3O2/c1-36-23-15-13-20(14-16-23)31-26(19-33-22-8-6-7-21(32)17-22)30(35-28-11-4-5-12-29(28)37-31)25-18-34-27-10-3-2-9-24(25)27/h2-18,26,31,33-34H,19H2,1H3
InChIKeyKBAZFIAMDVIVRU-UHFFFAOYSA-N
XLogP7.81
TPSA58.64 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500508.02
LogP ≤ 57.81
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

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Related Compounds

3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
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2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 135531084
N-(3-chlorophenyl)-2-[[5-(1H-indol-3-yl)-4-(4-methoxyphenyl)-1,2,4-triazol-3-yl]sulfanyl]acetamide
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(4R,5R)-3-(1H-indol-3-yl)-5-(4-methoxyphenyl)-4,5-dihydro-1H-pyrazol-4-ol
CID 135708168
[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
CID 135533301
4-[3-[(3-chloroanilino)methyl]-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-2-yl]-2-methoxyphenol
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CID 18729469
10-bromo-2-chloro-7-(4-methoxyphenyl)-6-phenyl-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 10816745
N-(3-chlorophenyl)-1H-indol-3-amine
CID 144941155
1-(1H-indol-3-yl)-7-methoxynaphthalen-2-ol
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3,4-bis(1H-indol-3-yl)pyrrole-2,5-dione;5,6-bis(4-methoxyanilino)isoindole-1,3-dione
CID 161218746
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Frequently Asked Questions

What is the IUPAC name of 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline?
The IUPAC name of 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline (CID 135404824) is 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline.
What is the SMILES notation for 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline?
The canonical SMILES for 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline is COc1ccc(C2Oc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2cccc(Cl)c2)cc1.
What is the InChIKey of 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline?
The InChIKey is KBAZFIAMDVIVRU-UHFFFAOYSA-N. The full InChI is InChI=1S/C31H26ClN3O2/c1-36-23-15-13-20(14-16-23)31-26(19-33-22-8-6-7-21(32)17-22)30(35-28-11-4-5-12-29(28)37-31)25-18-34-27-10-3-2-9-24(25)27/h2-18,26,31,33-34H,19H2,1H3.
What are the key properties of 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline?
3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline has a molecular weight of 508.02 g/mol, XLogP of 7.81, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline is sourced from PubChem (CID 135404824), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).