N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide

C35H46BN3O4 — CID 175777807

IUPACN-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)N1OC(Cc2ccccc2)CC1CNC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C35H46BN3O4/c1-22(2)16-32(36-41-31-19-24-18-30(34(24,3)4)35(31,5)43-36)39-25(20-26(42-39)17-23-10-7-6-8-11-23)21-38-33(40)28-12-9-13-29-27(28)14-15-37-29/h6-15,22,24-26,30-32,37H,16-21H2,1-5H3,(H,38,40)/t24-,25?,26?,30-,31+,32-,35-/m0/s1
InChIKeyINDZJEDCUKEWEK-ATBWGKJVSA-N
MW583.58 g/mol
LogP6.20
Rot. Bonds9

About N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide

N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide (PubChem CID 175777807) has the molecular formula C35H46BN3O4 and a molecular weight of 583.58 g/mol. Its IUPAC name is N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide.

Molecular Properties

Compound NameN-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide
PubChem CID175777807
Molecular FormulaC35H46BN3O4
Molecular Weight583.58 g/mol
Exact Mass583.36
IUPAC NameN-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide
SMILESCC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)N1OC(Cc2ccccc2)CC1CNC(=O)c1cccc2[nH]ccc12
InChIInChI=1S/C35H46BN3O4/c1-22(2)16-32(36-41-31-19-24-18-30(34(24,3)4)35(31,5)43-36)39-25(20-26(42-39)17-23-10-7-6-8-11-23)21-38-33(40)28-12-9-13-29-27(28)14-15-37-29/h6-15,22,24-26,30-32,37H,16-21H2,1-5H3,(H,38,40)/t24-,25?,26?,30-,31+,32-,35-/m0/s1
InChIKeyINDZJEDCUKEWEK-ATBWGKJVSA-N
XLogP6.20
TPSA75.82 Ų
H-Bond Donors2
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms43
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500583.58
LogP ≤ 56.20
H-Bond Donors ≤ 52
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

Analyze N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide with MolForge

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Frequently Asked Questions

What is the IUPAC name of N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide?
The IUPAC name of N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide (CID 175777807) is N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide.
What is the SMILES notation for N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide?
The canonical SMILES for N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide is CC(C)C[C@@H](B1O[C@@H]2C[C@@H]3C[C@@H](C3(C)C)[C@]2(C)O1)N1OC(Cc2ccccc2)CC1CNC(=O)c1cccc2[nH]ccc12.
What is the InChIKey of N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide?
The InChIKey is INDZJEDCUKEWEK-ATBWGKJVSA-N. The full InChI is InChI=1S/C35H46BN3O4/c1-22(2)16-32(36-41-31-19-24-18-30(34(24,3)4)35(31,5)43-36)39-25(20-26(42-39)17-23-10-7-6-8-11-23)21-38-33(40)28-12-9-13-29-27(28)14-15-37-29/h6-15,22,24-26,30-32,37H,16-21H2,1-5H3,(H,38,40)/t24-,25?,26?,30-,31+,32-,35-/m0/s1.
What are the key properties of N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide?
N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide has a molecular weight of 583.58 g/mol, XLogP of 6.20, 9 rotatable bonds, 2 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for N-[[5-benzyl-2-[(1R)-3-methyl-1-[(1S,2S,6R,8S)-2,9,9-trimethyl-3,5-dioxa-4-boratricyclo[6.1.1.02,6]decan-4-yl]butyl]-1,2-oxazolidin-3-yl]methyl]-1H-indole-4-carboxamide is sourced from PubChem (CID 175777807), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).