2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide

C24H31N3O3 — CID 71194073

IUPAC2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide
SMILESCc1c([C@H](O)[C@H](N)O)c2c(CC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-14(2)18(23(25)29)12-17-10-7-11-19-21(17)20(22(28)24(26)30)15(3)27(19)13-16-8-5-4-6-9-16/h4-11,14,18,22,24,28,30H,12-13,26H2,1-3H3,(H2,25,29)/t18?,22-,24+/m0/s1
InChIKeyADHYDIIPESHOCZ-MKXFTGRQSA-N
MW409.53 g/mol
LogP2.61
Rot. Bonds8

About 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide

2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide (PubChem CID 71194073) has the molecular formula C24H31N3O3 and a molecular weight of 409.53 g/mol. Its IUPAC name is 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide.

Molecular Properties

Compound Name2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide
PubChem CID71194073
Molecular FormulaC24H31N3O3
Molecular Weight409.53 g/mol
Exact Mass409.24
IUPAC Name2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide
SMILESCc1c([C@H](O)[C@H](N)O)c2c(CC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1
InChIInChI=1S/C24H31N3O3/c1-14(2)18(23(25)29)12-17-10-7-11-19-21(17)20(22(28)24(26)30)15(3)27(19)13-16-8-5-4-6-9-16/h4-11,14,18,22,24,28,30H,12-13,26H2,1-3H3,(H2,25,29)/t18?,22-,24+/m0/s1
InChIKeyADHYDIIPESHOCZ-MKXFTGRQSA-N
XLogP2.61
TPSA114.50 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds8
Heavy Atoms30
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500409.53
LogP ≤ 52.61
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Frequently Asked Questions

What is the IUPAC name of 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide?
The IUPAC name of 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide (CID 71194073) is 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide.
What is the SMILES notation for 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide?
The canonical SMILES for 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide is Cc1c([C@H](O)[C@H](N)O)c2c(CC(C(N)=O)C(C)C)cccc2n1Cc1ccccc1.
What is the InChIKey of 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide?
The InChIKey is ADHYDIIPESHOCZ-MKXFTGRQSA-N. The full InChI is InChI=1S/C24H31N3O3/c1-14(2)18(23(25)29)12-17-10-7-11-19-21(17)20(22(28)24(26)30)15(3)27(19)13-16-8-5-4-6-9-16/h4-11,14,18,22,24,28,30H,12-13,26H2,1-3H3,(H2,25,29)/t18?,22-,24+/m0/s1.
What are the key properties of 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide?
2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide has a molecular weight of 409.53 g/mol, XLogP of 2.61, 8 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[[3-[(1S,2R)-2-amino-1,2-dihydroxyethyl]-1-benzyl-2-methylindol-4-yl]methyl]-3-methylbutanamide is sourced from PubChem (CID 71194073), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).