2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid

C27H37N5O4 — CID 69038083

IUPAC2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid
SMILESC=CCN1C[C@H](C(=O)N(C(=O)NCC)C(CC)N(C)CC(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C27H37N5O4/c1-5-11-31-15-18(12-20-19-9-8-10-21-25(19)17(14-29-21)13-22(20)31)26(35)32(27(36)28-7-3)23(6-2)30(4)16-24(33)34/h5,8-10,14,18,20,22-23,29H,1,6-7,11-13,15-16H2,2-4H3,(H,28,36)(H,33,34)/t18-,20-,22-,23?/m1/s1
InChIKeyFOKKWOXODQBFAD-FIRYTQMWSA-N
MW495.62 g/mol
LogP2.99
Rot. Bonds9

About 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid

2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid (PubChem CID 69038083) has the molecular formula C27H37N5O4 and a molecular weight of 495.62 g/mol. Its IUPAC name is 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid.

Molecular Properties

Compound Name2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid
PubChem CID69038083
Molecular FormulaC27H37N5O4
Molecular Weight495.62 g/mol
Exact Mass495.28
IUPAC Name2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid
SMILESC=CCN1C[C@H](C(=O)N(C(=O)NCC)C(CC)N(C)CC(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21
InChIInChI=1S/C27H37N5O4/c1-5-11-31-15-18(12-20-19-9-8-10-21-25(19)17(14-29-21)13-22(20)31)26(35)32(27(36)28-7-3)23(6-2)30(4)16-24(33)34/h5,8-10,14,18,20,22-23,29H,1,6-7,11-13,15-16H2,2-4H3,(H,28,36)(H,33,34)/t18-,20-,22-,23?/m1/s1
InChIKeyFOKKWOXODQBFAD-FIRYTQMWSA-N
XLogP2.99
TPSA108.98 Ų
H-Bond Donors3
H-Bond Acceptors5
Rotatable Bonds9
Heavy Atoms36
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500495.62
LogP ≤ 52.99
H-Bond Donors ≤ 53
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'het-C-het_not_in_ring', 'substructure': 'N/A'}, {'alert_name': 'isolated_alkene', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid?
The IUPAC name of 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid (CID 69038083) is 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid.
What is the SMILES notation for 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid?
The canonical SMILES for 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid is C=CCN1C[C@H](C(=O)N(C(=O)NCC)C(CC)N(C)CC(=O)O)C[C@@H]2c3cccc4[nH]cc(c34)C[C@H]21.
What is the InChIKey of 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid?
The InChIKey is FOKKWOXODQBFAD-FIRYTQMWSA-N. The full InChI is InChI=1S/C27H37N5O4/c1-5-11-31-15-18(12-20-19-9-8-10-21-25(19)17(14-29-21)13-22(20)31)26(35)32(27(36)28-7-3)23(6-2)30(4)16-24(33)34/h5,8-10,14,18,20,22-23,29H,1,6-7,11-13,15-16H2,2-4H3,(H,28,36)(H,33,34)/t18-,20-,22-,23?/m1/s1.
What are the key properties of 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid?
2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid has a molecular weight of 495.62 g/mol, XLogP of 2.99, 9 rotatable bonds, 3 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 2-[1-[[(6aR,9R,10aR)-7-prop-2-enyl-6,6a,8,9,10,10a-hexahydro-4H-indolo[4,3-fg]quinoline-9-carbonyl]-(ethylcarbamoyl)amino]propyl-methylamino]acetic acid is sourced from PubChem (CID 69038083), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).