(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol

C25H25N3O2S — CID 163550998

IUPAC(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
SMILESNc1ccc(-c2cc3c(c(SN[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1
InChIInChI=1S/C25H25N3O2S/c26-20-7-5-16(6-8-20)18-11-17-9-10-30-25(17)24(13-18)31-28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,11,13-14,21,27-29H,9-10,12,15,26H2/t21-/m1/s1
InChIKeyFJBKITZZRRBPLR-OAQYLSRUSA-N
MW431.56 g/mol
LogP4.55
Rot. Bonds7

About (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol

(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol (PubChem CID 163550998) has the molecular formula C25H25N3O2S and a molecular weight of 431.56 g/mol. Its IUPAC name is (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol.

Molecular Properties

Compound Name(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
PubChem CID163550998
Molecular FormulaC25H25N3O2S
Molecular Weight431.56 g/mol
Exact Mass431.17
IUPAC Name(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol
SMILESNc1ccc(-c2cc3c(c(SN[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1
InChIInChI=1S/C25H25N3O2S/c26-20-7-5-16(6-8-20)18-11-17-9-10-30-25(17)24(13-18)31-28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,11,13-14,21,27-29H,9-10,12,15,26H2/t21-/m1/s1
InChIKeyFJBKITZZRRBPLR-OAQYLSRUSA-N
XLogP4.55
TPSA83.30 Ų
H-Bond Donors4
H-Bond Acceptors5
Rotatable Bonds7
Heavy Atoms31
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500431.56
LogP ≤ 54.55
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

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

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Related Compounds

5-(4-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 71050406
5-[4-(cyanomethyl)phenyl]-N-[1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 72562070
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-thiophen-3-yl-2,3-dihydro-1-benzofuran-7-sulfinamide
CID 71063574
5-(1,3-benzodioxol-5-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017844
5-[4-(1-hydroxyethylamino)phenyl]-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 71063624
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-phenylphenyl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017846
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(6-methoxy-3-pyridinyl)-2,3-dihydro-1-benzofuran-7-carboxamide
CID 59786669
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-5-(2-methoxypyrimidin-5-yl)-2,3-dihydro-1-benzofuran-7-sulfonamide
CID 25017596
5-(1-benzofuran-2-yl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1-benzofuran-7-carboxamide
CID 24962031
7-(4-carbamoyl-3-chlorophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3,4,5-tetrahydro-1-benzoxepine-9-carboxamide
CID 24959837
7-(3-aminophenyl)-N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786717
N-[(2R)-1-hydroxy-3-(1H-indol-3-yl)propan-2-yl]-7-(4-hydroxyphenyl)-2,3-dihydro-1,4-benzodioxine-5-carboxamide
CID 59786728

Frequently Asked Questions

What is the IUPAC name of (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The IUPAC name of (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol (CID 163550998) is (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol.
What is the SMILES notation for (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The canonical SMILES for (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol is Nc1ccc(-c2cc3c(c(SN[C@@H](CO)Cc4c[nH]c5ccccc45)c2)OCC3)cc1.
What is the InChIKey of (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
The InChIKey is FJBKITZZRRBPLR-OAQYLSRUSA-N. The full InChI is InChI=1S/C25H25N3O2S/c26-20-7-5-16(6-8-20)18-11-17-9-10-30-25(17)24(13-18)31-28-21(15-29)12-19-14-27-23-4-2-1-3-22(19)23/h1-8,11,13-14,21,27-29H,9-10,12,15,26H2/t21-/m1/s1.
What are the key properties of (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol?
(2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol has a molecular weight of 431.56 g/mol, XLogP of 4.55, 7 rotatable bonds, 4 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for (2R)-2-[[5-(4-aminophenyl)-2,3-dihydro-1-benzofuran-7-yl]sulfanylamino]-3-(1H-indol-3-yl)propan-1-ol is sourced from PubChem (CID 163550998), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).