(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide

C30H37N5O — CID 118717433

IUPAC(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H37N5O/c31-25(19-21-20-34-26-14-6-3-11-22(21)26)30(36)33-18-10-2-1-9-17-32-29-23-12-4-7-15-27(23)35-28-16-8-5-13-24(28)29/h3-4,6-7,11-12,14-15,20,25,34H,1-2,5,8-10,13,16-19,31H2,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyKADKUQSSIRPDHT-VWLOTQADSA-N
MW483.66 g/mol
LogP5.25
Rot. Bonds11

About (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide

(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide (PubChem CID 118717433) has the molecular formula C30H37N5O and a molecular weight of 483.66 g/mol. Its IUPAC name is (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide.

Molecular Properties

Compound Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
PubChem CID118717433
Molecular FormulaC30H37N5O
Molecular Weight483.66 g/mol
Exact Mass483.30
IUPAC Name(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide
SMILESN[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2
InChIInChI=1S/C30H37N5O/c31-25(19-21-20-34-26-14-6-3-11-22(21)26)30(36)33-18-10-2-1-9-17-32-29-23-12-4-7-15-27(23)35-28-16-8-5-13-24(28)29/h3-4,6-7,11-12,14-15,20,25,34H,1-2,5,8-10,13,16-19,31H2,(H,32,35)(H,33,36)/t25-/m0/s1
InChIKeyKADKUQSSIRPDHT-VWLOTQADSA-N
XLogP5.25
TPSA95.83 Ų
H-Bond Donors4
H-Bond Acceptors4
Rotatable Bonds11
Heavy Atoms36
Complexity—

Lipinski Rule of Five

1 violation

RuleValue
MW ≤ 500483.66
LogP ≤ 55.25
H-Bond Donors ≤ 54
H-Bond Acceptors ≤ 104

Computed Properties (RDKit)

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

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Related Compounds

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Frequently Asked Questions

What is the IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?
The IUPAC name of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide (CID 118717433) is (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide.
What is the SMILES notation for (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?
The canonical SMILES for (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide is N[C@@H](Cc1c[nH]c2ccccc12)C(=O)NCCCCCCNc1c2c(nc3ccccc13)CCCC2.
What is the InChIKey of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?
The InChIKey is KADKUQSSIRPDHT-VWLOTQADSA-N. The full InChI is InChI=1S/C30H37N5O/c31-25(19-21-20-34-26-14-6-3-11-22(21)26)30(36)33-18-10-2-1-9-17-32-29-23-12-4-7-15-27(23)35-28-16-8-5-13-24(28)29/h3-4,6-7,11-12,14-15,20,25,34H,1-2,5,8-10,13,16-19,31H2,(H,32,35)(H,33,36)/t25-/m0/s1.
What are the key properties of (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide?
(2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide has a molecular weight of 483.66 g/mol, XLogP of 5.25, 11 rotatable bonds, 4 hydrogen bond donors, and 4 hydrogen bond acceptors.
Where does this data come from?
All data for (2S)-2-amino-3-(1H-indol-3-yl)-N-[6-(1,2,3,4-tetrahydroacridin-9-ylamino)hexyl]propanamide is sourced from PubChem (CID 118717433), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).