N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide

C30H42N4O2 — CID 42772340

IUPACN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C30H42N4O2/c1-22(2)34(28(35)18-30(3,4)5)21-29(36)33(20-23-12-14-25(15-13-23)32(6)7)17-16-24-19-31-27-11-9-8-10-26(24)27/h8-15,19,22,31H,16-18,20-21H2,1-7H3
InChIKeyGDUTZHDYIZZUPV-UHFFFAOYSA-N
MW490.69 g/mol
LogP5.48
Rot. Bonds10

About N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide

N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide (PubChem CID 42772340) has the molecular formula C30H42N4O2 and a molecular weight of 490.69 g/mol. Its IUPAC name is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide.

Molecular Properties

Compound NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
PubChem CID42772340
Molecular FormulaC30H42N4O2
Molecular Weight490.69 g/mol
Exact Mass490.33
IUPAC NameN-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide
SMILESCC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)CC(C)(C)C
InChIInChI=1S/C30H42N4O2/c1-22(2)34(28(35)18-30(3,4)5)21-29(36)33(20-23-12-14-25(15-13-23)32(6)7)17-16-24-19-31-27-11-9-8-10-26(24)27/h8-15,19,22,31H,16-18,20-21H2,1-7H3
InChIKeyGDUTZHDYIZZUPV-UHFFFAOYSA-N
XLogP5.48
TPSA59.65 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds10
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500490.69
LogP ≤ 55.48
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'anil_di_alk_D(198)', 'substructure': 'N/A'}, {'alert_name': 'anil_di_alk_E(186)', 'substructure': 'N/A'}

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Related Compounds

N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2-phenyl-N-propan-2-ylacetamide
CID 4620268
2-[acetyl(propan-2-yl)amino]-N-[(4-fluorophenyl)methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 42770579
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 5041200
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-N-propan-2-ylpropanamide
CID 42772532
2-[benzyl(dimethylcarbamoyl)amino]-N-[[4-(dimethylamino)phenyl]methyl]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 5038394
N-[2-[2-(1H-indol-3-yl)ethyl-[(4-methylphenyl)methyl]amino]-2-oxoethyl]-3-methyl-N-propan-2-ylbutanamide
CID 3612525
N-butan-2-yl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]pentanamide
CID 42777797
N-butan-2-yl-4-butyl-N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]benzamide
CID 42777836
N-[2-(1H-indol-3-yl)ethyl]-2-[(2-methoxyacetyl)-propan-2-ylamino]-N-[(4-methylphenyl)methyl]acetamide
CID 4581832
N-[2-[benzyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-4-tert-butyl-N-propan-2-ylbenzamide
CID 4592549
3-chloro-N-[2-[(4-fluorophenyl)methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-2,2-dimethyl-N-propan-2-ylpropanamide
CID 42770581
N-[(4-tert-butylphenyl)methyl]-2-[[(2S)-2-hydroxy-3-methylbutyl]-propan-2-ylamino]-N-[2-(1H-indol-3-yl)ethyl]acetamide
CID 93116381

Frequently Asked Questions

What is the IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
The IUPAC name of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide (CID 42772340) is N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide.
What is the SMILES notation for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
The canonical SMILES for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide is CC(C)N(CC(=O)N(CCc1c[nH]c2ccccc12)Cc1ccc(N(C)C)cc1)C(=O)CC(C)(C)C.
What is the InChIKey of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
The InChIKey is GDUTZHDYIZZUPV-UHFFFAOYSA-N. The full InChI is InChI=1S/C30H42N4O2/c1-22(2)34(28(35)18-30(3,4)5)21-29(36)33(20-23-12-14-25(15-13-23)32(6)7)17-16-24-19-31-27-11-9-8-10-26(24)27/h8-15,19,22,31H,16-18,20-21H2,1-7H3.
What are the key properties of N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide?
N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide has a molecular weight of 490.69 g/mol, XLogP of 5.48, 10 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for N-[2-[[4-(dimethylamino)phenyl]methyl-[2-(1H-indol-3-yl)ethyl]amino]-2-oxoethyl]-3,3-dimethyl-N-propan-2-ylbutanamide is sourced from PubChem (CID 42772340), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).