[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone

C20H23IN2O3 — CID 134356839

IUPAC[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESCOc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCCCI
InChIInChI=1S/C20H23IN2O3/c1-13-10-14-6-3-4-7-17(14)23(13)20(24)15-11-18(25-2)19(12-16(15)22)26-9-5-8-21/h3-4,6-7,11-13H,5,8-10,22H2,1-2H3/t13-/m1/s1
InChIKeyPJKGUZZLWTUZOJ-CYBMUJFWSA-N
MW466.32 g/mol
LogP4.07
Rot. Bonds6

About [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone

[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone (PubChem CID 134356839) has the molecular formula C20H23IN2O3 and a molecular weight of 466.32 g/mol. Its IUPAC name is [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone.

Molecular Properties

Compound Name[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
PubChem CID134356839
Molecular FormulaC20H23IN2O3
Molecular Weight466.32 g/mol
Exact Mass466.08
IUPAC Name[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
SMILESCOc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCCCI
InChIInChI=1S/C20H23IN2O3/c1-13-10-14-6-3-4-7-17(14)23(13)20(24)15-11-18(25-2)19(12-16(15)22)26-9-5-8-21/h3-4,6-7,11-13H,5,8-10,22H2,1-2H3/t13-/m1/s1
InChIKeyPJKGUZZLWTUZOJ-CYBMUJFWSA-N
XLogP4.07
TPSA64.79 Ų
H-Bond Donors1
H-Bond Acceptors4
Rotatable Bonds6
Heavy Atoms26
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500466.32
LogP ≤ 54.07
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Aliphatic_long_chain', 'substructure': 'N/A'}, {'alert_name': 'alkyl_halide', 'substructure': 'N/A'}, {'alert_name': 'aniline', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Related Compounds

(2-methoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 19061805
(3-methoxynaphthalen-2-yl)-[(2S)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 26910968
(12aS)-9-[[3-[[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]methyl]phenyl]methoxy]-8-methoxy-11,12,12a,13-tetrahydroindolo[2,1-c][1,4]benzodiazepin-6-one
CID 137409893
(2,6-dimethoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 17319734
(3-chloro-4-methoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 133184168
(3-fluoro-4-methoxyphenyl)-(2-methyl-2,3-dihydroindol-1-yl)methanone
CID 46819959
[4-[[(2S)-2-[[(2S)-2-amino-3-methylbutanoyl]amino]propanoyl]amino]phenyl]methyl (12aS)-9-[5-[5-amino-2-methoxy-4-[(2R)-2-methyl-2,3-dihydroindole-1-carbonyl]phenoxy]pentoxy]-8-methoxy-6-oxo-12a,13-dihydro-12H-indolo[2,1-c][1,4]benzodiazepine-11-carboxylate
CID 155704550
2-(3,4-dimethoxyphenyl)-2-methyl-1-(2-methyl-2,3-dihydroindol-1-yl)propan-1-one
CID 113197671
(2,5-dichlorophenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 29176451
3-methoxy-4-[2-[(2S)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethoxy]benzaldehyde
CID 7894130
[2-[(2R)-2-methyl-2,3-dihydroindol-1-yl]-2-oxoethyl] 4-ethoxy-3-methoxybenzoate
CID 7416270
(2-iodo-4-methylphenyl)-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone
CID 100527033

Frequently Asked Questions

What is the IUPAC name of [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The IUPAC name of [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone (CID 134356839) is [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone.
What is the SMILES notation for [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The canonical SMILES for [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone is COc1cc(C(=O)N2c3ccccc3C[C@H]2C)c(N)cc1OCCCI.
What is the InChIKey of [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
The InChIKey is PJKGUZZLWTUZOJ-CYBMUJFWSA-N. The full InChI is InChI=1S/C20H23IN2O3/c1-13-10-14-6-3-4-7-17(14)23(13)20(24)15-11-18(25-2)19(12-16(15)22)26-9-5-8-21/h3-4,6-7,11-13H,5,8-10,22H2,1-2H3/t13-/m1/s1.
What are the key properties of [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone?
[2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone has a molecular weight of 466.32 g/mol, XLogP of 4.07, 6 rotatable bonds, 1 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for [2-amino-4-(3-iodopropoxy)-5-methoxyphenyl]-[(2R)-2-methyl-2,3-dihydroindol-1-yl]methanone is sourced from PubChem (CID 134356839), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).