tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

C48H63N3O7 — CID 158011409

IUPACtert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCn1c2c(c3cc(C(=O)N4CC[C@H](CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C29H40N2O4.C19H23NO3/c1-29(2,3)35-27(32)15-19-9-12-31(18-19)28(33)22-6-8-26-24(17-22)23-16-21(5-7-25(23)30(26)4)20-10-13-34-14-11-20;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h6,8,17,19-21H,5,7,9-16,18H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t19-,21?;/m1./s1
InChIKeyFEXUZHCPYLWAOR-YYNYCHCGSA-N
MW794.05 g/mol
LogP8.31
Rot. Bonds6

About tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid

tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (PubChem CID 158011409) has the molecular formula C48H63N3O7 and a molecular weight of 794.05 g/mol. Its IUPAC name is tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.

Molecular Properties

Compound Nametert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
PubChem CID158011409
Molecular FormulaC48H63N3O7
Molecular Weight794.05 g/mol
Exact Mass793.47
IUPAC Nametert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid
SMILESCn1c2c(c3cc(C(=O)N4CC[C@H](CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2
InChIInChI=1S/C29H40N2O4.C19H23NO3/c1-29(2,3)35-27(32)15-19-9-12-31(18-19)28(33)22-6-8-26-24(17-22)23-16-21(5-7-25(23)30(26)4)20-10-13-34-14-11-20;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h6,8,17,19-21H,5,7,9-16,18H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t19-,21?;/m1./s1
InChIKeyFEXUZHCPYLWAOR-YYNYCHCGSA-N
XLogP8.31
TPSA112.23 Ų
H-Bond Donors1
H-Bond Acceptors8
Rotatable Bonds6
Heavy Atoms58
Complexity—

Lipinski Rule of Five

2 violations

RuleValue
MW ≤ 500794.05
LogP ≤ 58.31
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 108

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'indol_3yl_alk(461)', 'substructure': 'N/A'}

Analyze tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid with MolForge

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Frequently Asked Questions

What is the IUPAC name of tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The IUPAC name of tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid (CID 158011409) is tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid.
What is the SMILES notation for tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The canonical SMILES for tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is Cn1c2c(c3cc(C(=O)N4CC[C@H](CC(=O)OC(C)(C)C)C4)ccc31)CC(C1CCOCC1)CC2.Cn1c2c(c3cc(C(=O)O)ccc31)CC(C1CCOCC1)CC2.
What is the InChIKey of tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
The InChIKey is FEXUZHCPYLWAOR-YYNYCHCGSA-N. The full InChI is InChI=1S/C29H40N2O4.C19H23NO3/c1-29(2,3)35-27(32)15-19-9-12-31(18-19)28(33)22-6-8-26-24(17-22)23-16-21(5-7-25(23)30(26)4)20-10-13-34-14-11-20;1-20-17-4-2-13(12-6-8-23-9-7-12)10-15(17)16-11-14(19(21)22)3-5-18(16)20/h6,8,17,19-21H,5,7,9-16,18H2,1-4H3;3,5,11-13H,2,4,6-10H2,1H3,(H,21,22)/t19-,21?;/m1./s1.
What are the key properties of tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid?
tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid has a molecular weight of 794.05 g/mol, XLogP of 8.31, 6 rotatable bonds, 1 hydrogen bond donors, and 8 hydrogen bond acceptors.
Where does this data come from?
All data for tert-butyl 2-[(3R)-1-[9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carbonyl]pyrrolidin-3-yl]acetate;9-methyl-6-(oxan-4-yl)-5,6,7,8-tetrahydrocarbazole-3-carboxylic acid is sourced from PubChem (CID 158011409), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).