(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine

C21H28N2O3S — CID 143337840

IUPAC(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC3=C2CCC=C3)c2c1C[C@@H](N(C)C)CC2
InChIInChI=1S/C21H28N2O3S/c1-22(2)16-8-9-17-18(14-16)20(26-3)10-11-21(17)27(24,25)23-13-12-15-6-4-5-7-19(15)23/h4,6,10-11,16H,5,7-9,12-14H2,1-3H3/t16-/m0/s1
InChIKeyCHIJPNSXKDNMPF-INIZCTEOSA-N
MW388.53 g/mol
LogP3.11
Rot. Bonds4

About (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine

(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine (PubChem CID 143337840) has the molecular formula C21H28N2O3S and a molecular weight of 388.53 g/mol. Its IUPAC name is (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine.

Molecular Properties

Compound Name(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine
PubChem CID143337840
Molecular FormulaC21H28N2O3S
Molecular Weight388.53 g/mol
Exact Mass388.18
IUPAC Name(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine
SMILESCOc1ccc(S(=O)(=O)N2CCC3=C2CCC=C3)c2c1C[C@@H](N(C)C)CC2
InChIInChI=1S/C21H28N2O3S/c1-22(2)16-8-9-17-18(14-16)20(26-3)10-11-21(17)27(24,25)23-13-12-15-6-4-5-7-19(15)23/h4,6,10-11,16H,5,7-9,12-14H2,1-3H3/t16-/m0/s1
InChIKeyCHIJPNSXKDNMPF-INIZCTEOSA-N
XLogP3.11
TPSA49.85 Ų
H-Bond Donors
H-Bond Acceptors4
Rotatable Bonds4
Heavy Atoms27
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500388.53
LogP ≤ 53.11
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 104

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Frequently Asked Questions

What is the IUPAC name of (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The IUPAC name of (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine (CID 143337840) is (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine.
What is the SMILES notation for (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The canonical SMILES for (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine is COc1ccc(S(=O)(=O)N2CCC3=C2CCC=C3)c2c1C[C@@H](N(C)C)CC2.
What is the InChIKey of (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
The InChIKey is CHIJPNSXKDNMPF-INIZCTEOSA-N. The full InChI is InChI=1S/C21H28N2O3S/c1-22(2)16-8-9-17-18(14-16)20(26-3)10-11-21(17)27(24,25)23-13-12-15-6-4-5-7-19(15)23/h4,6,10-11,16H,5,7-9,12-14H2,1-3H3/t16-/m0/s1.
What are the key properties of (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine?
(2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine has a molecular weight of 388.53 g/mol, XLogP of 3.11, 4 rotatable bonds, 0 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-8-methoxy-N,N-dimethyl-5-(2,3,6,7-tetrahydroindol-1-ylsulfonyl)-1,2,3,4-tetrahydronaphthalen-2-amine is sourced from PubChem (CID 143337840), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).