2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline

C32H29ClN4S — CID 135531084

IUPAC2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
SMILESCN(C)c1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2ccccc2Cl)cc1
InChIInChI=1S/C32H29ClN4S/c1-37(2)22-17-15-21(16-18-22)32-25(20-35-28-12-6-4-10-26(28)33)31(36-29-13-7-8-14-30(29)38-32)24-19-34-27-11-5-3-9-23(24)27/h3-19,25,32,34-35H,20H2,1-2H3
InChIKeyZTGCEZYHOYFVCQ-UHFFFAOYSA-N
MW537.13 g/mol
LogP8.58
Rot. Bonds6

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

2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline (PubChem CID 135531084) has the molecular formula C32H29ClN4S and a molecular weight of 537.13 g/mol. Its IUPAC name is 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline.

Molecular Properties

Compound Name2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
PubChem CID135531084
Molecular FormulaC32H29ClN4S
Molecular Weight537.13 g/mol
Exact Mass536.18
IUPAC Name2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
SMILESCN(C)c1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2ccccc2Cl)cc1
InChIInChI=1S/C32H29ClN4S/c1-37(2)22-17-15-21(16-18-22)32-25(20-35-28-12-6-4-10-26(28)33)31(36-29-13-7-8-14-30(29)38-32)24-19-34-27-11-5-3-9-23(24)27/h3-19,25,32,34-35H,20H2,1-2H3
InChIKeyZTGCEZYHOYFVCQ-UHFFFAOYSA-N
XLogP8.58
TPSA43.42 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms38
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500537.13
LogP ≤ 58.58
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

3-chloro-N-[[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzoxazepin-3-yl]methyl]aniline
CID 135404824
[4-(1H-indol-3-yl)-2-(4-methoxyphenyl)-2,3-dihydro-1,5-benzothiazepin-3-yl]-phenyldiazene
CID 135533301
4-[4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzoxazepin-2-yl]-N,N-dimethylaniline
CID 135447802
2-chloro-N-[2-(1H-indol-3-yl)ethyl]aniline
CID 171397349
6-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)cyclohexa-1,3-diene-1-carbaldehyde
CID 24859407
3-chloro-N-[[2-(4-methoxyphenyl)-4-phenothiazin-10-yl-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline
CID 11786787
3-[(4R)-4-methyl-3,4-dihydro-2H-pyrrol-5-yl]-1H-indole
CID 137097329
5-amino-4-[4-(dimethylamino)phenyl]-2-(1H-indol-3-yl)-6,7,8,9-tetrahydro-4H-pyrano[2,3-b]quinoline-3-carbonitrile
CID 166450367
1-[2-(1H-indol-3-yl)phenyl]-N,N-dimethylmethanamine
CID 174403598
N-[4-(dimethylamino)phenyl]-2-[[5-(1H-indol-3-yl)-1,3,4-oxadiazol-2-yl]sulfanyl]acetamide
CID 2350231
(6aR,7S)-7-(4-propan-2-ylphenyl)-6a,7-dihydro-6H-chromeno[3,4-c][1,5]benzothiazepine
CID 7201177
N-ethyl-1H-indol-3-amine
CID 22497863

Frequently Asked Questions

What is the IUPAC name of 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The IUPAC name of 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline (CID 135531084) is 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline.
What is the SMILES notation for 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The canonical SMILES for 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline is CN(C)c1ccc(C2Sc3ccccc3N=C(c3c[nH]c4ccccc34)C2CNc2ccccc2Cl)cc1.
What is the InChIKey of 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
The InChIKey is ZTGCEZYHOYFVCQ-UHFFFAOYSA-N. The full InChI is InChI=1S/C32H29ClN4S/c1-37(2)22-17-15-21(16-18-22)32-25(20-35-28-12-6-4-10-26(28)33)31(36-29-13-7-8-14-30(29)38-32)24-19-34-27-11-5-3-9-23(24)27/h3-19,25,32,34-35H,20H2,1-2H3.
What are the key properties of 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline?
2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline has a molecular weight of 537.13 g/mol, XLogP of 8.58, 6 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-chloro-N-[[2-[4-(dimethylamino)phenyl]-4-(1H-indol-3-yl)-2,3-dihydro-1,5-benzothiazepin-3-yl]methyl]aniline is sourced from PubChem (CID 135531084), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).