2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide

C25H28ClN3O4 — CID 87112888

IUPAC2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide
SMILESCC1OC(c2[nH]c3cc(Cl)ccc3c2C(C(=O)NC(C)(C)C)N(C=O)Cc2ccccc2)O1
InChIInChI=1S/C25H28ClN3O4/c1-15-32-24(33-15)21-20(18-11-10-17(26)12-19(18)27-21)22(23(31)28-25(2,3)4)29(14-30)13-16-8-6-5-7-9-16/h5-12,14-15,22,24,27H,13H2,1-4H3,(H,28,31)
InChIKeyHESNWUVSAIGQFJ-UHFFFAOYSA-N
MW469.97 g/mol
LogP4.83
Rot. Bonds7

About 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide

2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide (PubChem CID 87112888) has the molecular formula C25H28ClN3O4 and a molecular weight of 469.97 g/mol. Its IUPAC name is 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide.

Molecular Properties

Compound Name2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide
PubChem CID87112888
Molecular FormulaC25H28ClN3O4
Molecular Weight469.97 g/mol
Exact Mass469.18
IUPAC Name2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide
SMILESCC1OC(c2[nH]c3cc(Cl)ccc3c2C(C(=O)NC(C)(C)C)N(C=O)Cc2ccccc2)O1
InChIInChI=1S/C25H28ClN3O4/c1-15-32-24(33-15)21-20(18-11-10-17(26)12-19(18)27-21)22(23(31)28-25(2,3)4)29(14-30)13-16-8-6-5-7-9-16/h5-12,14-15,22,24,27H,13H2,1-4H3,(H,28,31)
InChIKeyHESNWUVSAIGQFJ-UHFFFAOYSA-N
XLogP4.83
TPSA83.66 Ų
H-Bond Donors2
H-Bond Acceptors4
Rotatable Bonds7
Heavy Atoms33
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500469.97
LogP ≤ 54.83
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'aldehyde', 'substructure': 'N/A'}

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Related Compounds

3-[2-(tert-butylamino)-1-[(3,4-difluorophenyl)methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 53470410
3-[2-(tert-butylamino)-1-[[4-[(3,4-dichlorophenyl)methoxy]phenyl]methyl-formylamino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylic acid
CID 155547556
ethyl 3-[2-(tert-butylamino)-1-[formyl-[[4-[(3-methoxyphenyl)methoxy]phenyl]methyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 155560734
N-tert-butyl-2-(3-chlorophenyl)-2-[(4-chlorophenyl)methyl-formylamino]acetamide
CID 155532464
ethyl 3-[2-(tert-butylamino)-1-[formyl-[(4-phenylphenyl)methyl]amino]-2-oxoethyl]-6-chloro-2,3-dihydro-1H-indole-2-carboxylate
CID 123456284
3-[benzyl(formyl)amino]-N-[(3-chlorophenyl)methyl]-2-hydroxybutanamide
CID 134350005
ethyl 3-[1-[acetyl(benzyl)amino]-2-(benzylamino)-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 56942694
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(4-chlorophenyl)methyl]butanamide
CID 133262887
N-tert-butyl-2-[(4-chlorophenyl)methyl-[2-(1,1,3-trioxo-1,2-benzothiazol-2-yl)acetyl]amino]-3-phenylpropanamide
CID 133262756
N-[1-(tert-butylamino)-1-oxo-3-phenylpropan-2-yl]-N-[(3-chlorophenyl)methyl]butanamide
CID 133148404
ethyl 3-[2-(tert-butylamino)-1-[(4-chlorophenyl)methyl-[5-[2-(2,6-dioxopiperidin-3-yl)-1-oxo-3H-isoindol-4-yl]pent-4-ynoyl]amino]-2-oxoethyl]-6-chloro-1H-indole-2-carboxylate
CID 164612398
3-[1-(benzylamino)-3-(cyclohexylamino)-3-hydroxy-1-oxopropan-2-yl]-6-chloro-1H-indole-2-carboxylic acid
CID 141328617

Frequently Asked Questions

What is the IUPAC name of 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide?
The IUPAC name of 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide (CID 87112888) is 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide.
What is the SMILES notation for 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide?
The canonical SMILES for 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide is CC1OC(c2[nH]c3cc(Cl)ccc3c2C(C(=O)NC(C)(C)C)N(C=O)Cc2ccccc2)O1.
What is the InChIKey of 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide?
The InChIKey is HESNWUVSAIGQFJ-UHFFFAOYSA-N. The full InChI is InChI=1S/C25H28ClN3O4/c1-15-32-24(33-15)21-20(18-11-10-17(26)12-19(18)27-21)22(23(31)28-25(2,3)4)29(14-30)13-16-8-6-5-7-9-16/h5-12,14-15,22,24,27H,13H2,1-4H3,(H,28,31).
What are the key properties of 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide?
2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide has a molecular weight of 469.97 g/mol, XLogP of 4.83, 7 rotatable bonds, 2 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[benzyl(formyl)amino]-N-tert-butyl-2-[6-chloro-2-(4-methyl-1,3-dioxetan-2-yl)-1H-indol-3-yl]acetamide is sourced from PubChem (CID 87112888), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).