(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

C29H40IN3O4 — CID 59541447

IUPAC(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1cccc2c(I)cn(C)c12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C29H40IN3O4/c1-7-35-26(36-8-2)19-33(17-21-10-9-11-23-24(30)18-32(6)27(21)23)28(34)25(31)16-20-12-14-22(15-13-20)37-29(3,4)5/h9-15,18,25-26H,7-8,16-17,19,31H2,1-6H3/t25-/m0/s1
InChIKeyUASAUKMKXDVQFE-VWLOTQADSA-N
MW621.56 g/mol
LogP5.26
Rot. Bonds12

About (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide

(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (PubChem CID 59541447) has the molecular formula C29H40IN3O4 and a molecular weight of 621.56 g/mol. Its IUPAC name is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
PubChem CID59541447
Molecular FormulaC29H40IN3O4
Molecular Weight621.56 g/mol
Exact Mass621.21
IUPAC Name(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide
SMILESCCOC(CN(Cc1cccc2c(I)cn(C)c12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC
InChIInChI=1S/C29H40IN3O4/c1-7-35-26(36-8-2)19-33(17-21-10-9-11-23-24(30)18-32(6)27(21)23)28(34)25(31)16-20-12-14-22(15-13-20)37-29(3,4)5/h9-15,18,25-26H,7-8,16-17,19,31H2,1-6H3/t25-/m0/s1
InChIKeyUASAUKMKXDVQFE-VWLOTQADSA-N
XLogP5.26
TPSA78.95 Ų
H-Bond Donors1
H-Bond Acceptors6
Rotatable Bonds12
Heavy Atoms37
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500621.56
LogP ≤ 55.26
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 106

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'iodine', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The IUPAC name of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide (CID 59541447) is (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide.
What is the SMILES notation for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The canonical SMILES for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is CCOC(CN(Cc1cccc2c(I)cn(C)c12)C(=O)[C@@H](N)Cc1ccc(OC(C)(C)C)cc1)OCC.
What is the InChIKey of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
The InChIKey is UASAUKMKXDVQFE-VWLOTQADSA-N. The full InChI is InChI=1S/C29H40IN3O4/c1-7-35-26(36-8-2)19-33(17-21-10-9-11-23-24(30)18-32(6)27(21)23)28(34)25(31)16-20-12-14-22(15-13-20)37-29(3,4)5/h9-15,18,25-26H,7-8,16-17,19,31H2,1-6H3/t25-/m0/s1.
What are the key properties of (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide?
(2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide has a molecular weight of 621.56 g/mol, XLogP of 5.26, 12 rotatable bonds, 1 hydrogen bond donors, and 6 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-N-(2,2-diethoxyethyl)-N-[(3-iodo-1-methylindol-7-yl)methyl]-3-[4-[(2-methylpropan-2-yl)oxy]phenyl]propanamide is sourced from PubChem (CID 59541447), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).